6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide

C38H37Cl2N7O6S — CID 157029076

About 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide

6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide (PubChem CID 157029076) has the molecular formula C38H37Cl2N7O6S and a molecular weight of 790.73 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide
• PubChem CID: 157029076
• Molecular Formula: C38H37Cl2N7O6S
• Molecular Weight: 790.73 g/mol
• Exact Mass: 789.19
• IUPAC Name: 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc([N+](=O)[O-])c(Cl)n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C38H37Cl2N7O6S/c1-38(2)13-11-26(30(21-38)24-3-5-27(39)6-4-24)23-45-15-17-46(18-16-45)28-7-10-34(33(20-28)53-29-19-25-12-14-41-36(25)42-22-29)54(51,52)44-37(48)31-8-9-32(47(49)50)35(40)43-31/h3-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-2H3,(H,41,42)(H,44,48)
• InChIKey: HYDSZMCHCUROEX-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 163.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.73
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide (CID 157029076) is 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide is CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc([N+](=O)[O-])c(Cl)n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide?

The InChIKey is HYDSZMCHCUROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N7O6S/c1-38(2)13-11-26(30(21-38)24-3-5-27(39)6-4-24)23-45-15-17-46(18-16-45)28-7-10-34(33(20-28)53-29-19-25-12-14-41-36(25)42-22-29)54(51,52)44-37(48)31-8-9-32(47(49)50)35(40)43-31/h3-10,12,14,19-20,22H,11,13,15-18,21,23H2,1-2H3,(H,41,42)(H,44,48).

What are the key properties of 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide?

6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide has a molecular weight of 790.73 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]sulfonyl-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 157029076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).