N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide

C33H40F8N6O2 — CID 123527539

About N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide

N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 123527539) has the molecular formula C33H40F8N6O2 and a molecular weight of 704.71 g/mol. Its IUPAC name is N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 123527539
• Molecular Formula: C33H40F8N6O2
• Molecular Weight: 704.71 g/mol
• Exact Mass: 704.31
• IUPAC Name: N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1CCCC1C(=O)NCc1ccc(C(F)(F)F)c(Nc2nc3nc(OCC(F)F)c(CCCCC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1
• InChI: InChI=1S/C33H40F8N6O2/c1-47-14-4-7-26(47)29(48)42-17-20-10-13-23(33(39,40)41)24(15-20)43-31-44-25-16-21(30(45-28(25)46-31)49-18-27(34)35)6-3-2-5-19-8-11-22(12-9-19)32(36,37)38/h10,13,15-16,19,22,26-27H,2-9,11-12,14,17-18H2,1H3,(H,42,48)(H2,43,44,45,46)
• InChIKey: URIMKJJJLPQRDY-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.71
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide (CID 123527539) is N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide is CN1CCCC1C(=O)NCc1ccc(C(F)(F)F)c(Nc2nc3nc(OCC(F)F)c(CCCCC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1.

What is the InChIKey of N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is URIMKJJJLPQRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F8N6O2/c1-47-14-4-7-26(47)29(48)42-17-20-10-13-23(33(39,40)41)24(15-20)43-31-44-25-16-21(30(45-28(25)46-31)49-18-27(34)35)6-3-2-5-19-8-11-22(12-9-19)32(36,37)38/h10,13,15-16,19,22,26-27H,2-9,11-12,14,17-18H2,1H3,(H,42,48)(H2,43,44,45,46).

What are the key properties of N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide?

N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 704.71 g/mol, XLogP of 8.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[5-(2,2-difluoroethoxy)-6-[4-[4-(trifluoromethyl)cyclohexyl]butyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123527539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).