1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone

C50H56ClF4N7O6S — CID 163720883

About 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone

1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone (PubChem CID 163720883) has the molecular formula C50H56ClF4N7O6S and a molecular weight of 994.55 g/mol. Its IUPAC name is 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone
• PubChem CID: 163720883
• Molecular Formula: C50H56ClF4N7O6S
• Molecular Weight: 994.55 g/mol
• Exact Mass: 993.36
• IUPAC Name: 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCC5CCN(CCF)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C50H56ClF4N7O6S/c1-49(2)14-9-35(42(29-49)40-6-3-36(26-43(40)51)50(53,54)55)31-60-21-23-61(24-22-60)37-4-7-41(47(27-37)68-38-25-34-11-17-57-48(34)58-30-38)46(63)32-69(66,67)39-5-8-44(45(28-39)62(64)65)56-16-10-33-12-18-59(19-13-33)20-15-52/h3-8,11,17,25-28,30,33,56H,9-10,12-16,18-24,29,31-32H2,1-2H3,(H,57,58)
• InChIKey: ASKJNFKWHKPMMQ-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 154.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.55
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
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 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone (CID 163720883) is 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone.

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

The canonical SMILES for 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCC5CCN(CCF)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.

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

The InChIKey is ASKJNFKWHKPMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClF4N7O6S/c1-49(2)14-9-35(42(29-49)40-6-3-36(26-43(40)51)50(53,54)55)31-60-21-23-61(24-22-60)37-4-7-41(47(27-37)68-38-25-34-11-17-57-48(34)58-30-38)46(63)32-69(66,67)39-5-8-44(45(28-39)62(64)65)56-16-10-33-12-18-59(19-13-33)20-15-52/h3-8,11,17,25-28,30,33,56H,9-10,12-16,18-24,29,31-32H2,1-2H3,(H,57,58).

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

1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone has a molecular weight of 994.55 g/mol, XLogP of 10.86, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone is sourced from PubChem (CID 163720883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).