3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide

C53H51F7N10O5 — CID 147854179

About 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide

3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (PubChem CID 147854179) has the molecular formula C53H51F7N10O5 and a molecular weight of 1041.04 g/mol. Its IUPAC name is 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
• PubChem CID: 147854179
• Molecular Formula: C53H51F7N10O5
• Molecular Weight: 1041.04 g/mol
• Exact Mass: 1040.39
• IUPAC Name: 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3CCC(C)C(=O)N3CCC(c4cn(C)c5ncc(NC(=O)c6ccc(F)c(C#N)c6)c(C(F)(F)F)c45)CC3)c2C(F)(F)F)cc1C#N
• InChI: InChI=1S/C53H51F7N10O5/c1-28(2)50(73)68-16-11-31(12-17-68)37-27-70(47-43(37)45(53(58,59)60)40(25-64-47)66-49(72)33-7-9-41(75-5)35(21-33)23-62)15-10-29(3)51(74)69-18-13-30(14-19-69)36-26-67(4)46-42(36)44(52(55,56)57)39(24-63-46)65-48(71)32-6-8-38(54)34(20-32)22-61/h6-9,20-21,24-31H,10-19H2,1-5H3,(H,65,71)(H,66,72)
• InChIKey: HVKIFLKUHMRFGQ-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.04
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The IUPAC name of 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (CID 147854179) is 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The canonical SMILES for 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3CCC(C)C(=O)N3CCC(c4cn(C)c5ncc(NC(=O)c6ccc(F)c(C#N)c6)c(C(F)(F)F)c45)CC3)c2C(F)(F)F)cc1C#N.

What is the InChIKey of 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The InChIKey is HVKIFLKUHMRFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51F7N10O5/c1-28(2)50(73)68-16-11-31(12-17-68)37-27-70(47-43(37)45(53(58,59)60)40(25-64-47)66-49(72)33-7-9-41(75-5)35(21-33)23-62)15-10-29(3)51(74)69-18-13-30(14-19-69)36-26-67(4)46-42(36)44(52(55,56)57)39(24-63-46)65-48(71)32-6-8-38(54)34(20-32)22-61/h6-9,20-21,24-31H,10-19H2,1-5H3,(H,65,71)(H,66,72).

What are the key properties of 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide has a molecular weight of 1041.04 g/mol, XLogP of 10.15, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 147854179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).