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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone

C47H51F3N6O7S — CID 165093239

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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone (PubChem CID 165093239) has the molecular formula C47H51F3N6O7S and a molecular weight of 901.02 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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone
• PubChem CID: 165093239
• Molecular Formula: C47H51F3N6O7S
• Molecular Weight: 901.02 g/mol
• Exact Mass: 900.35
• 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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone
• SMILES: Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C47H51F3N6O7S/c1-30-20-34(47(48,49)50)4-7-38(30)40-24-46(2,3)13-10-33(40)27-54-15-17-55(18-16-54)35-5-8-39(44(22-35)63-36-21-32-11-14-51-45(32)53-26-36)43(57)29-64(60,61)37-6-9-41(42(23-37)56(58)59)52-25-31-12-19-62-28-31/h4-9,11,14,20-23,26,31,52H,10,12-13,15-19,24-25,27-29H2,1-3H3,(H,51,53)
• InChIKey: QQMCAJCXTFXHAC-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.02
LogP ≤ 5	9.48
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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone (CID 165093239) 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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone is Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCC5CCOC5)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone?

The InChIKey is QQMCAJCXTFXHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F3N6O7S/c1-30-20-34(47(48,49)50)4-7-38(30)40-24-46(2,3)13-10-33(40)27-54-15-17-55(18-16-54)35-5-8-39(44(22-35)63-36-21-32-11-14-51-45(32)53-26-36)43(57)29-64(60,61)37-6-9-41(42(23-37)56(58)59)52-25-31-12-19-62-28-31/h4-9,11,14,20-23,26,31,52H,10,12-13,15-19,24-25,27-29H2,1-3H3,(H,51,53).

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-(oxolan-3-ylmethylamino)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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone has a molecular weight of 901.02 g/mol, XLogP of 9.48, 14 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-(oxolan-3-ylmethylamino)phenyl]sulfonylethanone is sourced from PubChem (CID 165093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).