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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone

C48H53F3N6O7S — CID 165104947

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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone (PubChem CID 165104947) has the molecular formula C48H53F3N6O7S and a molecular weight of 915.05 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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone
• PubChem CID: 165104947
• Molecular Formula: C48H53F3N6O7S
• Molecular Weight: 915.05 g/mol
• Exact Mass: 914.36
• 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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone
• SMILES: Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NC[C@@H]5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C48H53F3N6O7S/c1-31-21-35(48(49,50)51)6-9-39(31)41-25-47(2,3)14-12-34(41)28-55-16-18-56(19-17-55)36-7-10-40(45(23-36)64-37-22-33-13-15-52-46(33)54-27-37)44(58)30-65(61,62)38-8-11-42(43(24-38)57(59)60)53-26-32-5-4-20-63-29-32/h6-11,13,15,21-24,27,32,53H,4-5,12,14,16-20,25-26,28-30H2,1-3H3,(H,52,54)/t32-/m0/s1
• InChIKey: UBTSQLSQYTZSNS-YTTGMZPUSA-N
• XLogP: 9.87
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.05
LogP ≤ 5	9.87
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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone (CID 165104947) 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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone is Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NC[C@@H]5CCCOC5)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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone?

The InChIKey is UBTSQLSQYTZSNS-YTTGMZPUSA-N. The full InChI is InChI=1S/C48H53F3N6O7S/c1-31-21-35(48(49,50)51)6-9-39(31)41-25-47(2,3)14-12-34(41)28-55-16-18-56(19-17-55)36-7-10-40(45(23-36)64-37-22-33-13-15-52-46(33)54-27-37)44(58)30-65(61,62)38-8-11-42(43(24-38)57(59)60)53-26-32-5-4-20-63-29-32/h6-11,13,15,21-24,27,32,53H,4-5,12,14,16-20,25-26,28-30H2,1-3H3,(H,52,54)/t32-/m0/s1.

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-[[(3S)-oxan-3-yl]methylamino]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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone has a molecular weight of 915.05 g/mol, XLogP of 9.87, 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-[[(3S)-oxan-3-yl]methylamino]phenyl]sulfonylethanone is sourced from PubChem (CID 165104947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).