4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H51ClN6O7S — CID 159136680

About 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159136680) has the molecular formula C47H51ClN6O7S and a molecular weight of 879.48 g/mol. Its IUPAC name is 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159136680
• Molecular Formula: C47H51ClN6O7S
• Molecular Weight: 879.48 g/mol
• Exact Mass: 878.32
• IUPAC Name: 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5cccc(Cl)c5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H51ClN6O7S/c1-47(56)20-17-29(18-21-47)27-50-40-16-14-36(26-42(40)54(57)58)62(59,60)52-46(55)38-15-11-32(25-43(38)61-35-24-33-19-22-49-45(33)51-28-35)30-9-12-34(13-10-30)53-23-3-6-41(53)37-4-2-5-39(48)44(37)31-7-8-31/h2,4-5,9,11,14-16,19,22,24-26,28-29,31,34,41,50,56H,3,6-8,10,12-13,17-18,20-21,23,27H2,1H3,(H,49,51)(H,52,55)
• InChIKey: KHORRHPUZNJPAF-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 179.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.48
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159136680) is 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5cccc(Cl)c5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KHORRHPUZNJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClN6O7S/c1-47(56)20-17-29(18-21-47)27-50-40-16-14-36(26-42(40)54(57)58)62(59,60)52-46(55)38-15-11-32(25-43(38)61-35-24-33-19-22-49-45(33)51-28-35)30-9-12-34(13-10-30)53-23-3-6-41(53)37-4-2-5-39(48)44(37)31-7-8-31/h2,4-5,9,11,14-16,19,22,24-26,28-29,31,34,41,50,56H,3,6-8,10,12-13,17-18,20-21,23,27H2,1H3,(H,49,51)(H,52,55).

What are the key properties of 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 879.48 g/mol, XLogP of 10.04, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-chloro-2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159136680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).