4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H54ClF3N8O6S — CID 147321170

About 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 147321170) has the molecular formula C48H54ClF3N8O6S and a molecular weight of 963.52 g/mol. Its IUPAC name is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 147321170
• Molecular Formula: C48H54ClF3N8O6S
• Molecular Weight: 963.52 g/mol
• Exact Mass: 962.35
• IUPAC Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN1CCC(CCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C48H54ClF3N8O6S/c1-47(2)15-10-33(40(28-47)38-7-4-34(25-41(38)49)48(50,51)52)30-58-20-22-59(23-21-58)35-5-8-39(44(26-35)66-36-24-32-12-17-54-45(32)55-29-36)46(61)56-67(64,65)37-6-9-42(43(27-37)60(62)63)53-16-11-31-13-18-57(3)19-14-31/h4-9,12,17,24-27,29,31,53H,10-11,13-16,18-23,28,30H2,1-3H3,(H,54,55)(H,56,61)
• InChIKey: CZVGQZRRIYTGLG-UHFFFAOYSA-N
• XLogP: 9.98
• 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	963.52
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 147321170) is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN1CCC(CCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6Cl)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CZVGQZRRIYTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54ClF3N8O6S/c1-47(2)15-10-33(40(28-47)38-7-4-34(25-41(38)49)48(50,51)52)30-58-20-22-59(23-21-58)35-5-8-39(44(26-35)66-36-24-32-12-17-54-45(32)55-29-36)46(61)56-67(64,65)37-6-9-42(43(27-37)60(62)63)53-16-11-31-13-18-57(3)19-14-31/h4-9,12,17,24-27,29,31,53H,10-11,13-16,18-23,28,30H2,1-3H3,(H,54,55)(H,56,61).

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

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 963.52 g/mol, XLogP of 9.98, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 147321170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).