4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H55F2N7O4S — CID 168943713

About 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168943713) has the molecular formula C46H55F2N7O4S and a molecular weight of 840.05 g/mol. Its IUPAC name is 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168943713
• Molecular Formula: C46H55F2N7O4S
• Molecular Weight: 840.05 g/mol
• Exact Mass: 839.40
• IUPAC Name: 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1CCC(CNc2ccc(SNC(=O)c3ccc(N4CCN(CC5=C(C67CC6(C(F)F)C7)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C46H55F2N7O4S/c1-29-4-6-30(7-5-29)24-50-38-11-9-35(22-39(38)55(57)58)60-52-42(56)36-10-8-33(21-40(36)59-34-20-31-13-15-49-41(31)51-25-34)54-18-16-53(17-19-54)26-32-12-14-44(2,3)23-37(32)45-27-46(45,28-45)43(47)48/h8-11,13,15,20-22,25,29-30,43,50H,4-7,12,14,16-19,23-24,26-28H2,1-3H3,(H,49,51)(H,52,56)
• InChIKey: LOSGWDPMJGEQME-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 128.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168943713) is 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1CCC(CNc2ccc(SNC(=O)c3ccc(N4CCN(CC5=C(C67CC6(C(F)F)C7)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LOSGWDPMJGEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N7O4S/c1-29-4-6-30(7-5-29)24-50-38-11-9-35(22-39(38)55(57)58)60-52-42(56)36-10-8-33(21-40(36)59-34-20-31-13-15-49-41(31)51-25-34)54-18-16-53(17-19-54)26-32-12-14-44(2,3)23-37(32)45-27-46(45,28-45)43(47)48/h8-11,13,15,20-22,25,29-30,43,50H,4-7,12,14,16-19,23-24,26-28H2,1-3H3,(H,49,51)(H,52,56).

What are the key properties of 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 840.05 g/mol, XLogP of 10.61, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.0]butanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168943713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).