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

C45H55F3N8O5S — CID 142622514

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

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 142622514) has the molecular formula C45H55F3N8O5S and a molecular weight of 877.05 g/mol. Its IUPAC name is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 142622514
• Molecular Formula: C45H55F3N8O5S
• Molecular Weight: 877.05 g/mol
• Exact Mass: 876.40
• IUPAC Name: 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NCC5(F)CCN(C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C45H55F3N8O5S/c1-30(5-10-41(46)47)37-26-44(2,3)13-11-32(37)28-54-19-21-55(22-20-54)33-6-8-36(40(24-33)61-34-23-31-12-16-49-42(31)50-27-34)43(57)52-62(60)35-7-9-38(39(25-35)56(58)59)51-29-45(48)14-17-53(4)18-15-45/h6-9,12,16,23-25,27,41,51H,1,5,10-11,13-15,17-22,26,28-29H2,2-4H3,(H,49,50)(H,52,57)
• InChIKey: RRAFEDJTJQLAJP-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 148.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.05
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
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-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 142622514) is 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=C(CCC(F)F)C1=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NCC5(F)CCN(C)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

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

The InChIKey is RRAFEDJTJQLAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N8O5S/c1-30(5-10-41(46)47)37-26-44(2,3)13-11-32(37)28-54-19-21-55(22-20-54)33-6-8-36(40(24-33)61-34-23-31-12-16-49-42(31)50-27-34)43(57)52-62(60)35-7-9-38(39(25-35)56(58)59)51-29-45(48)14-17-53(4)18-15-45/h6-9,12,16,23-25,27,41,51H,1,5,10-11,13-15,17-22,26,28-29H2,2-4H3,(H,49,50)(H,52,57).

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

4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 877.05 g/mol, XLogP of 8.79, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(5,5-difluoropent-1-en-2-yl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfinyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 142622514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).