5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile

C28H28F3N5OS — CID 166079780

IUPAC5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile
SMILESCc1sc(C#N)nc1[C@@H](C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1
InChIInChI=1S/C28H28F3N5OS/c1-17-6-5-9-34(13-17)14-20-10-23(28(29,30)31)24-16-35(27(37)36(24)15-20)22-8-4-7-21(11-22)18(2)26-19(3)38-25(12-32)33-26/h4,7-8,10-11,15-18H,5-6,9,13-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyQSCGEXGCDIFINF-ROUUACIJSA-N
MW539.63 g/mol
LogP6.13
Rot. Bonds5

About 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile

5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile (PubChem CID 166079780) has the molecular formula C28H28F3N5OS and a molecular weight of 539.63 g/mol. Its IUPAC name is 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile
PubChem CID166079780
Molecular FormulaC28H28F3N5OS
Molecular Weight539.63 g/mol
Exact Mass539.20
IUPAC Name5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile
SMILESCc1sc(C#N)nc1[C@@H](C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1
InChIInChI=1S/C28H28F3N5OS/c1-17-6-5-9-34(13-17)14-20-10-23(28(29,30)31)24-16-35(27(37)36(24)15-20)22-8-4-7-21(11-22)18(2)26-19(3)38-25(12-32)33-26/h4,7-8,10-11,15-18H,5-6,9,13-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyQSCGEXGCDIFINF-ROUUACIJSA-N
XLogP6.13
TPSA66.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile (CID 166079780) is 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile is Cc1sc(C#N)nc1[C@@H](C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1.
What is the InChIKey of 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile?
The InChIKey is QSCGEXGCDIFINF-ROUUACIJSA-N. The full InChI is InChI=1S/C28H28F3N5OS/c1-17-6-5-9-34(13-17)14-20-10-23(28(29,30)31)24-16-35(27(37)36(24)15-20)22-8-4-7-21(11-22)18(2)26-19(3)38-25(12-32)33-26/h4,7-8,10-11,15-18H,5-6,9,13-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile?
5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 539.63 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1S)-1-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 166079780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).