1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone

C49H55F3N6O7S — CID 165027122

About 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone

1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone (PubChem CID 165027122) has the molecular formula C49H55F3N6O7S and a molecular weight of 929.07 g/mol. Its IUPAC name is 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone
• PubChem CID: 165027122
• Molecular Formula: C49H55F3N6O7S
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.38
• IUPAC Name: 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone
• SMILES: Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCC5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C49H55F3N6O7S/c1-32-23-36(49(50,51)52)6-9-40(32)42-27-48(2,3)15-12-35(42)29-56-18-20-57(21-19-56)37-7-10-41(46(25-37)65-38-24-34-14-17-54-47(34)55-28-38)45(59)31-66(62,63)39-8-11-43(44(26-39)58(60)61)53-16-13-33-5-4-22-64-30-33/h6-11,14,17,23-26,28,33,53H,4-5,12-13,15-16,18-22,27,29-31H2,1-3H3,(H,54,55)
• InChIKey: RZOQBIDNAYEJNR-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	10.26
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-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone (CID 165027122) is 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone is Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCC5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

What is the InChIKey of 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone?

The InChIKey is RZOQBIDNAYEJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F3N6O7S/c1-32-23-36(49(50,51)52)6-9-40(32)42-27-48(2,3)15-12-35(42)29-56-18-20-57(21-19-56)37-7-10-41(46(25-37)65-38-24-34-14-17-54-47(34)55-28-38)45(59)31-66(62,63)39-8-11-43(44(26-39)58(60)61)53-16-13-33-5-4-22-64-30-33/h6-11,14,17,23-26,28,33,53H,4-5,12-13,15-16,18-22,27,29-31H2,1-3H3,(H,54,55).

What are the key properties of 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone?

1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone has a molecular weight of 929.07 g/mol, XLogP of 10.26, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-3-yl)ethylamino]phenyl]sulfonylethanone is sourced from PubChem (CID 165027122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).