N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide

C47H46F2N14O2 — CID 166864772

About N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide

N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 166864772) has the molecular formula C47H46F2N14O2 and a molecular weight of 876.98 g/mol. Its IUPAC name is N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide
• PubChem CID: 166864772
• Molecular Formula: C47H46F2N14O2
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.39
• IUPAC Name: N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide
• SMILES: CCn1cc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(Cc6cnc7nc(-c8cnn(C)c8)[nH]c7c6-c6ccc(CNC(=O)CCC(C)(C)C)c(F)c6)c5)[nH]c34)cc2F)cn1
• InChI: InChI=1S/C47H46F2N14O2/c1-6-62-26-34(22-55-62)46(65)53-18-30-9-7-27(15-36(30)48)35-12-14-50-44-40(35)57-43(59-44)33-21-56-63(25-33)24-31-19-52-45-41(58-42(60-45)32-20-54-61(5)23-32)39(31)28-8-10-29(37(49)16-28)17-51-38(64)11-13-47(2,3)4/h7-10,12,14-16,19-23,25-26H,6,11,13,17-18,24H2,1-5H3,(H,51,64)(H,53,65)(H,50,57,59)(H,52,58,60)
• InChIKey: OMHPYLCMKJGNTO-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 194.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide?

The IUPAC name of N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide (CID 166864772) is N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide.

What is the SMILES notation for N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide?

The canonical SMILES for N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(Cc6cnc7nc(-c8cnn(C)c8)[nH]c7c6-c6ccc(CNC(=O)CCC(C)(C)C)c(F)c6)c5)[nH]c34)cc2F)cn1.

What is the InChIKey of N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide?

The InChIKey is OMHPYLCMKJGNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F2N14O2/c1-6-62-26-34(22-55-62)46(65)53-18-30-9-7-27(15-36(30)48)35-12-14-50-44-40(35)57-43(59-44)33-21-56-63(25-33)24-31-19-52-45-41(58-42(60-45)32-20-54-61(5)23-32)39(31)28-8-10-29(37(49)16-28)17-51-38(64)11-13-47(2,3)4/h7-10,12,14-16,19-23,25-26H,6,11,13,17-18,24H2,1-5H3,(H,51,64)(H,53,65)(H,50,57,59)(H,52,58,60).

What are the key properties of N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide?

N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 876.98 g/mol, XLogP of 7.74, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[1-[[7-[4-[(4,4-dimethylpentanoylamino)methyl]-3-fluorophenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 166864772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).