4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H56ClF3N8O7S2 — CID 170329815

About 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170329815) has the molecular formula C48H56ClF3N8O7S2 and a molecular weight of 1013.61 g/mol. Its IUPAC name is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170329815
• Molecular Formula: C48H56ClF3N8O7S2
• Molecular Weight: 1013.61 g/mol
• Exact Mass: 1012.34
• IUPAC Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CNC[C@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C48H56ClF3N8O7S2/c1-47(32-53-2)14-12-40(33-4-6-36(49)7-5-33)35(29-47)31-59-18-20-60(21-19-59)37-8-10-41(43(27-37)67-38-26-34-13-16-55-45(34)56-30-38)46(61)57-69(64,65)39-9-11-42(44(28-39)68(62,63)48(50,51)52)54-15-3-17-58-22-24-66-25-23-58/h4-11,13,16,26-28,30,53-54H,3,12,14-15,17-25,29,31-32H2,1-2H3,(H,55,56)(H,57,61)/t47-/m1/s1
• InChIKey: SRCRCXQNURUGRB-QZNUWAOFSA-N
• XLogP: 7.54
• TPSA: 178.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.61
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170329815) is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CNC[C@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is SRCRCXQNURUGRB-QZNUWAOFSA-N. The full InChI is InChI=1S/C48H56ClF3N8O7S2/c1-47(32-53-2)14-12-40(33-4-6-36(49)7-5-33)35(29-47)31-59-18-20-60(21-19-59)37-8-10-41(43(27-37)67-38-26-34-13-16-55-45(34)56-30-38)46(61)57-69(64,65)39-9-11-42(44(28-39)68(62,63)48(50,51)52)54-15-3-17-58-22-24-66-25-23-58/h4-11,13,16,26-28,30,53-54H,3,12,14-15,17-25,29,31-32H2,1-2H3,(H,55,56)(H,57,61)/t47-/m1/s1.

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

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1013.61 g/mol, XLogP of 7.54, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-(methylaminomethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).