2-[(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-4-carbonitrile

C27H26F3N5OS — CID 166080296

About 2-[(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-4-carbonitrile

2-[(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-4-carbonitrile (PubChem CID 166080296) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[(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-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(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-4-carbonitrile
• PubChem CID: 166080296
• Molecular Formula: C27H26F3N5OS
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[(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-4-carbonitrile
• SMILES: C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H](C)c5nc(C#N)cs5)c4)c(=O)n3c2)C1
• InChI: InChI=1S/C27H26F3N5OS/c1-17-5-4-8-33(12-17)13-19-9-23(27(28,29)30)24-15-34(26(36)35(24)14-19)22-7-3-6-20(10-22)18(2)25-32-21(11-31)16-37-25/h3,6-7,9-10,14-18H,4-5,8,12-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PBYZHAMBLKWWMN-ROUUACIJSA-N
• XLogP: 5.82
• TPSA: 66.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(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-4-carbonitrile?

The IUPAC name of 2-[(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-4-carbonitrile (CID 166080296) is 2-[(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-4-carbonitrile.

What is the SMILES notation for 2-[(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-4-carbonitrile?

The canonical SMILES for 2-[(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-4-carbonitrile is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H](C)c5nc(C#N)cs5)c4)c(=O)n3c2)C1.

What is the InChIKey of 2-[(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-4-carbonitrile?

The InChIKey is PBYZHAMBLKWWMN-ROUUACIJSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-17-5-4-8-33(12-17)13-19-9-23(27(28,29)30)24-15-34(26(36)35(24)14-19)22-7-3-6-20(10-22)18(2)25-32-21(11-31)16-37-25/h3,6-7,9-10,14-18H,4-5,8,12-13H2,1-2H3/t17-,18-/m0/s1.

What are the key properties of 2-[(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-4-carbonitrile?

2-[(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-4-carbonitrile has a molecular weight of 525.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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-4-carbonitrile is sourced from PubChem (CID 166080296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).