5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide

C52H42F4N12O4 — CID 171803566

About 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide

5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 171803566) has the molecular formula C52H42F4N12O4 and a molecular weight of 974.98 g/mol. Its IUPAC name is 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide
• PubChem CID: 171803566
• Molecular Formula: C52H42F4N12O4
• Molecular Weight: 974.98 g/mol
• Exact Mass: 974.34
• IUPAC Name: 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2ccnc3nc(-c4cnn(Cc5cnc6nc(-c7cnn(C(C)C)c7)[nH]c6c5-c5ccc(CNC(=O)c6cc(F)ccc6OC)c(F)c5)c4)[nH]c23)cc1F
• InChI: InChI=1S/C52H42F4N12O4/c1-27(2)68-26-34(23-62-68)48-64-46-44(29-6-8-31(41(56)16-29)20-60-52(70)39-18-36(54)10-12-43(39)72-4)32(21-58-50(46)66-48)24-67-25-33(22-61-67)47-63-45-37(13-14-57-49(45)65-47)28-5-7-30(40(55)15-28)19-59-51(69)38-17-35(53)9-11-42(38)71-3/h5-18,21-23,25-27H,19-20,24H2,1-4H3,(H,59,69)(H,60,70)(H,57,63,65)(H,58,64,66)
• InChIKey: AKTHVSIROATIHC-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 195.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.98
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide?

The IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide (CID 171803566) is 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide.

What is the SMILES notation for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide?

The canonical SMILES for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2ccnc3nc(-c4cnn(Cc5cnc6nc(-c7cnn(C(C)C)c7)[nH]c6c5-c5ccc(CNC(=O)c6cc(F)ccc6OC)c(F)c5)c4)[nH]c23)cc1F.

What is the InChIKey of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide?

The InChIKey is AKTHVSIROATIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F4N12O4/c1-27(2)68-26-34(23-62-68)48-64-46-44(29-6-8-31(41(56)16-29)20-60-52(70)39-18-36(54)10-12-43(39)72-4)32(21-58-50(46)66-48)24-67-25-33(22-61-67)47-63-45-37(13-14-57-49(45)65-47)28-5-7-30(40(55)15-28)19-59-51(69)38-17-35(53)9-11-42(38)71-3/h5-18,21-23,25-27H,19-20,24H2,1-4H3,(H,59,69)(H,60,70)(H,57,63,65)(H,58,64,66).

What are the key properties of 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide?

5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 974.98 g/mol, XLogP of 9.35, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 171803566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).