N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C51H59Cl2N7O6S — CID 87279475

About N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 87279475) has the molecular formula C51H59Cl2N7O6S and a molecular weight of 969.05 g/mol. Its IUPAC name is N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 87279475
• Molecular Formula: C51H59Cl2N7O6S
• Molecular Weight: 969.05 g/mol
• Exact Mass: 967.36
• IUPAC Name: N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2Cl)CC1
• InChI: InChI=1S/C51H59Cl2N7O6S/c1-51(2)18-14-37(43(30-51)35-6-8-38(52)9-7-35)32-58-23-25-59(26-24-58)39-10-12-42(47(28-39)66-40-27-36-15-19-54-48(36)55-31-40)49(61)56-67(63,64)41-11-13-46(44(53)29-41)65-33-34-16-21-60(22-17-34)50(62)45-5-4-20-57(45)3/h6-13,15,19,27-29,31,34,45H,4-5,14,16-18,20-26,30,32-33H2,1-3H3,(H,54,55)(H,56,61)/t45-/m0/s1
• InChIKey: SRYOKLKSRIQULO-GWHBCOKCSA-N
• XLogP: 9.28
• TPSA: 140.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.05
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 87279475) is N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SRYOKLKSRIQULO-GWHBCOKCSA-N. The full InChI is InChI=1S/C51H59Cl2N7O6S/c1-51(2)18-14-37(43(30-51)35-6-8-38(52)9-7-35)32-58-23-25-59(26-24-58)39-10-12-42(47(28-39)66-40-27-36-15-19-54-48(36)55-31-40)49(61)56-67(63,64)41-11-13-46(44(53)29-41)65-33-34-16-21-60(22-17-34)50(62)45-5-4-20-57(45)3/h6-13,15,19,27-29,31,34,45H,4-5,14,16-18,20-26,30,32-33H2,1-3H3,(H,54,55)(H,56,61)/t45-/m0/s1.

What are the key properties of N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 969.05 g/mol, XLogP of 9.28, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]methoxy]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 87279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).