4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C51H54F3N7O7S2 — CID 171585923

About 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585923) has the molecular formula C51H54F3N7O7S2 and a molecular weight of 998.16 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585923
• Molecular Formula: C51H54F3N7O7S2
• Molecular Weight: 998.16 g/mol
• Exact Mass: 997.35
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3cc(F)c(F)cc3F)cs2)C1
• InChI: InChI=1S/C51H54F3N7O7S2/c1-50(2)12-10-33(40(26-50)47-21-34(30-69-47)39-24-42(53)43(54)25-41(39)52)29-59-16-18-60(19-17-59)35-4-6-38(46(22-35)68-36-20-32-11-15-55-48(32)57-28-36)49(62)58-70(66,67)37-5-7-44(45(23-37)61(64)65)56-27-31-8-13-51(3,63)14-9-31/h4-7,11,15,20-25,28,30-31,56,63H,8-10,12-14,16-19,26-27,29H2,1-3H3,(H,55,57)(H,58,62)
• InChIKey: VBJDQQWYSJWJPS-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 183.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585923) is 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3cc(F)c(F)cc3F)cs2)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is VBJDQQWYSJWJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F3N7O7S2/c1-50(2)12-10-33(40(26-50)47-21-34(30-69-47)39-24-42(53)43(54)25-41(39)52)29-59-16-18-60(19-17-59)35-4-6-38(46(22-35)68-36-20-32-11-15-55-48(32)57-28-36)49(62)58-70(66,67)37-5-7-44(45(23-37)61(64)65)56-27-31-8-13-51(3,63)14-9-31/h4-7,11,15,20-25,28,30-31,56,63H,8-10,12-14,16-19,26-27,29H2,1-3H3,(H,55,57)(H,58,62).

What are the key properties of 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 998.16 g/mol, XLogP of 10.67, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[4-(2,4,5-trifluorophenyl)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).