4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H55ClFN8O7PS — CID 146234576

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146234576) has the molecular formula C47H55ClFN8O7PS and a molecular weight of 961.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146234576
• Molecular Formula: C47H55ClFN8O7PS
• Molecular Weight: 961.50 g/mol
• Exact Mass: 960.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(CN1CCP(C)(=O)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2cc(F)c(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C47H55ClFN8O7PS/c1-31(29-55-19-21-65(4,61)22-20-55)52-41-10-9-37(24-43(41)57(59)60)66(62,63)53-46(58)38-25-40(49)42(26-44(38)64-36-23-33-12-14-50-45(33)51-28-36)56-17-15-54(16-18-56)30-34-11-13-47(2,3)27-39(34)32-5-7-35(48)8-6-32/h5-10,12,14,23-26,28,31,52H,11,13,15-22,27,29-30H2,1-4H3,(H,50,51)(H,53,58)
• InChIKey: SCDXGZPIKKRTMR-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 183.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.50
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146234576) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(CN1CCP(C)(=O)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2cc(F)c(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SCDXGZPIKKRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClFN8O7PS/c1-31(29-55-19-21-65(4,61)22-20-55)52-41-10-9-37(24-43(41)57(59)60)66(62,63)53-46(58)38-25-40(49)42(26-44(38)64-36-23-33-12-14-50-45(33)51-28-36)56-17-15-54(16-18-56)30-34-11-13-47(2,3)27-39(34)32-5-7-35(48)8-6-32/h5-10,12,14,23-26,28,31,52H,11,13,15-22,27,29-30H2,1-4H3,(H,50,51)(H,53,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 961.50 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-5-fluoro-N-[4-[1-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)propan-2-ylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).