4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C51H67FN8O6S — CID 171608462

About 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171608462) has the molecular formula C51H67FN8O6S and a molecular weight of 939.21 g/mol. Its IUPAC name is 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171608462
• Molecular Formula: C51H67FN8O6S
• Molecular Weight: 939.21 g/mol
• Exact Mass: 938.49
• IUPAC Name: 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1CCC(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6(F)CCN(C)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)(C2CCCC2)C1
• InChI: InChI=1S/C51H67FN8O6S/c1-35-13-17-51(30-35,38-7-5-6-8-38)43-31-49(2,3)16-14-37(43)33-58-23-25-59(26-24-58)39-9-11-42(46(28-39)66-40-27-36-15-20-53-47(36)54-32-40)48(61)56-67(64,65)41-10-12-44(45(29-41)60(62)63)55-34-50(52)18-21-57(4)22-19-50/h9-12,15,20,27-29,32,35,38,55H,5-8,13-14,16-19,21-26,30-31,33-34H2,1-4H3,(H,53,54)(H,56,61)
• InChIKey: FZYRMGNPKKMRSY-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.21
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171608462) is 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1CCC(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6(F)CCN(C)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)(C2CCCC2)C1.

What is the InChIKey of 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FZYRMGNPKKMRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67FN8O6S/c1-35-13-17-51(30-35,38-7-5-6-8-38)43-31-49(2,3)16-14-37(43)33-58-23-25-59(26-24-58)39-9-11-42(46(28-39)66-40-27-36-15-20-53-47(36)54-32-40)48(61)56-67(64,65)41-10-12-44(45(29-41)60(62)63)55-34-50(52)18-21-57(4)22-19-50/h9-12,15,20,27-29,32,35,38,55H,5-8,13-14,16-19,21-26,30-31,33-34H2,1-4H3,(H,53,54)(H,56,61).

What are the key properties of 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 939.21 g/mol, XLogP of 9.85, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(1-cyclopentyl-3-methylcyclopentyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171608462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).