6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine

C44H42F4N12 — CID 137392130

About 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine

6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 137392130) has the molecular formula C44H42F4N12 and a molecular weight of 814.90 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 137392130
• Molecular Formula: C44H42F4N12
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.36
• IUPAC Name: 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine
• SMILES: Cn1cnc2cc(-c3nccc(F)c3-c3cnn(CC4(C)CCC(Cn5cnc6cc(-c7nc(C(F)F)ccc7-c7cnn(CC8(F)CCCC8)c7)cnc65)C4)c3)cnc21
• InChI: InChI=1S/C44H42F4N12/c1-43(23-59-22-31(19-55-59)37-33(45)8-12-49-39(37)29-14-35-41(50-17-29)57(2)25-52-35)11-7-27(15-43)20-58-26-53-36-13-28(16-51-42(36)58)38-32(5-6-34(56-38)40(46)47)30-18-54-60(21-30)24-44(48)9-3-4-10-44/h5-6,8,12-14,16-19,21-22,25-27,40H,3-4,7,9-11,15,20,23-24H2,1-2H3
• InChIKey: AGMARBBZFWWURH-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.90
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine (CID 137392130) is 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine is Cn1cnc2cc(-c3nccc(F)c3-c3cnn(CC4(C)CCC(Cn5cnc6cc(-c7nc(C(F)F)ccc7-c7cnn(CC8(F)CCCC8)c7)cnc65)C4)c3)cnc21.

What is the InChIKey of 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is AGMARBBZFWWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F4N12/c1-43(23-59-22-31(19-55-59)37-33(45)8-12-49-39(37)29-14-35-41(50-17-29)57(2)25-52-35)11-7-27(15-43)20-58-26-53-36-13-28(16-51-42(36)58)38-32(5-6-34(56-38)40(46)47)30-18-54-60(21-30)24-44(48)9-3-4-10-44/h5-6,8,12-14,16-19,21-22,25-27,40H,3-4,7,9-11,15,20,23-24H2,1-2H3.

What are the key properties of 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine?

6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 814.90 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(difluoromethyl)-3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3-[[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 137392130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).