2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide

C32H38Cl2F4N6O2 — CID 148694700

About 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide

2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 148694700) has the molecular formula C32H38Cl2F4N6O2 and a molecular weight of 685.59 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 148694700
• Molecular Formula: C32H38Cl2F4N6O2
• Molecular Weight: 685.59 g/mol
• Exact Mass: 684.24
• IUPAC Name: 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c4Cl)n(C)c3nc2N2CC[C@@H](F)C2)CC1
• InChI: InChI=1S/C32H38Cl2F4N6O2/c1-17-5-8-20(9-6-17)40-29(45)22-13-24-28(42-27(22)44-12-11-19(35)16-44)43(4)25(41-24)14-21-23(33)10-7-18(26(21)34)15-39-30(46)31(2,3)32(36,37)38/h7,10,13,17,19-20H,5-6,8-9,11-12,14-16H2,1-4H3,(H,39,46)(H,40,45)/t17?,19-,20?/m1/s1
• InChIKey: NUEGASPAMXXAPR-SKINQDTJSA-N
• XLogP: 6.93
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.59
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide (CID 148694700) is 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide is CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C(C)(C)C(F)(F)F)c4Cl)n(C)c3nc2N2CC[C@@H](F)C2)CC1.

What is the InChIKey of 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is NUEGASPAMXXAPR-SKINQDTJSA-N. The full InChI is InChI=1S/C32H38Cl2F4N6O2/c1-17-5-8-20(9-6-17)40-29(45)22-13-24-28(42-27(22)44-12-11-19(35)16-44)43(4)25(41-24)14-21-23(33)10-7-18(26(21)34)15-39-30(46)31(2,3)32(36,37)38/h7,10,13,17,19-20H,5-6,8-9,11-12,14-16H2,1-4H3,(H,39,46)(H,40,45)/t17?,19-,20?/m1/s1.

What are the key properties of 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide?

2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 685.59 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-5-[(3R)-3-fluoropyrrolidin-1-yl]-3-methyl-N-(4-methylcyclohexyl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 148694700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).