[(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid

C27H31F3N6O3 — CID 89497717

About [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid

[(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid (PubChem CID 89497717) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid
• PubChem CID: 89497717
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid
• SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CC[C@H](NC(=O)O)C[C@@H]4C(F)(F)F)ccc3C#N)nc21
• InChI: InChI=1S/C27H31F3N6O3/c1-26(2,3)15-36-21-8-7-20(33-23(21)34(4)25(36)39)19-11-16(5-6-17(19)13-31)14-35-10-9-18(32-24(37)38)12-22(35)27(28,29)30/h5-8,11,18,22,32H,9-10,12,14-15H2,1-4H3,(H,37,38)/t18-,22+/m0/s1
• InChIKey: XHBIXXDQPDZQRI-PGRDOPGGSA-N
• XLogP: 4.48
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid?

The IUPAC name of [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid (CID 89497717) is [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid.

What is the SMILES notation for [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid?

The canonical SMILES for [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CC[C@H](NC(=O)O)C[C@@H]4C(F)(F)F)ccc3C#N)nc21.

What is the InChIKey of [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid?

The InChIKey is XHBIXXDQPDZQRI-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-26(2,3)15-36-21-8-7-20(33-23(21)34(4)25(36)39)19-11-16(5-6-17(19)13-31)14-35-10-9-18(32-24(37)38)12-22(35)27(28,29)30/h5-8,11,18,22,32H,9-10,12,14-15H2,1-4H3,(H,37,38)/t18-,22+/m0/s1.

What are the key properties of [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid?

[(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid has a molecular weight of 544.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 89497717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).