3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H53F3N8O7S — CID 175705379

About 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175705379) has the molecular formula C47H53F3N8O7S and a molecular weight of 931.05 g/mol. Its IUPAC name is 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175705379
• Molecular Formula: C47H53F3N8O7S
• Molecular Weight: 931.05 g/mol
• Exact Mass: 930.37
• IUPAC Name: 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3cccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c3Oc3cnc4[nH]ccc4c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C47H53F3N8O7S/c1-46(2)15-13-34(39(29-46)32-7-9-35(10-8-32)47(48,49)50)31-56-19-21-57(22-20-56)41-6-3-5-38(43(41)65-36-27-33-14-17-52-44(33)53-30-36)45(59)54-66(62,63)37-11-12-40(42(28-37)58(60)61)51-16-4-18-55-23-25-64-26-24-55/h3,5-12,14,17,27-28,30,51H,4,13,15-16,18-26,29,31H2,1-2H3,(H,52,53)(H,54,59)
• InChIKey: JYKYSHSXUVQBLP-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.05
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175705379) is 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3cccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c3Oc3cnc4[nH]ccc4c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JYKYSHSXUVQBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F3N8O7S/c1-46(2)15-13-34(39(29-46)32-7-9-35(10-8-32)47(48,49)50)31-56-19-21-57(22-20-56)41-6-3-5-38(43(41)65-36-27-33-14-17-52-44(33)53-30-36)45(59)54-66(62,63)37-11-12-40(42(28-37)58(60)61)51-16-4-18-55-23-25-64-26-24-55/h3,5-12,14,17,27-28,30,51H,4,13,15-16,18-26,29,31H2,1-2H3,(H,52,53)(H,54,59).

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

3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 931.05 g/mol, XLogP of 8.32, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175705379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).