| Drug Name |
US9598431, 2
|
| Synonyms |
SCHEMBL18609672; BDBM302859; US9598431, 2; (5S') inverted question markN-{[5-(Ethylsulfonyl)pyridine-2-yl]methyl}-5'-methyl-1-{(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}-4',5'-dihydrospiro[piperidine-4,7'thieno[2,3-C]pyran]-2'-carboxamide
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| Drug Type |
Small molecular drug
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| Structure |
|
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|
3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 2 |
Molecular Weight (mw) |
623.7 |
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| Logarithm of the Partition Coefficient (xlogp) |
2.9 |
| Rotatable Bond Count (rotbonds) |
7 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
12 |
| Chemical Identifiers |
- Formula
- C28H32F3N5O4S2
- IUPAC Name
(5S)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-5-methyl-1'-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide - Canonical SMILES
-
CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C(S2)C4(CCN(CC4)[C@@H](C)C5=CN=C(N=C5)C(F)(F)F)O[C@H](C3)C
- InChI
-
InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18-/m0/s1
- InChIKey
-
ILXLMNLDODDHOQ-ROUUACIJSA-N
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| Cross-matching ID |
- PubChem CID
- 126669595
- TTD ID
- D0A9KU
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