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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone

C₄₇H₅₀ClF₃N₆O₇S — CID 163817923

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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone (PubChem CID 163817923) has the molecular formula C₄₇H₅₀ClF₃N₆O₇S and a molecular weight of 935.47 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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone
• PubChem CID: 163817923
• Molecular Formula: C₄₇H₅₀ClF₃N₆O₇S
• Molecular Weight: 935.47 g/mol
• Exact Mass: 934.31
• 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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NC[C@H]5CCCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C47H50ClF3N6O7S/c1-46(2)14-12-31(39(25-46)37-9-6-32(22-40(37)48)47(49,50)51)28-55-16-18-56(19-17-55)33-7-10-38(44(23-33)64-35-21-30-13-15-52-45(30)54-27-35)43(58)29-65(61,62)36-8-11-41(42(24-36)57(59)60)53-26-34-5-3-4-20-63-34/h6-11,13,15,21-24,27,34,53H,3-5,12,14,16-20,25-26,28-29H2,1-2H3,(H,52,54)/t34-/m1/s1
• InChIKey: CFZZCIQPHDRXSX-UUWRZZSWSA-N
• XLogP: 10.36
• 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	935.47
LogP ≤ 5	10.36
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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone (CID 163817923) 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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NC[C@H]5CCCCO5)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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone?

The InChIKey is CFZZCIQPHDRXSX-UUWRZZSWSA-N. The full InChI is InChI=1S/C47H50ClF3N6O7S/c1-46(2)14-12-31(39(25-46)37-9-6-32(22-40(37)48)47(49,50)51)28-55-16-18-56(19-17-55)33-7-10-38(44(23-33)64-35-21-30-13-15-52-45(30)54-27-35)43(58)29-65(61,62)36-8-11-41(42(24-36)57(59)60)53-26-34-5-3-4-20-63-34/h6-11,13,15,21-24,27,34,53H,3-5,12,14,16-20,25-26,28-29H2,1-2H3,(H,52,54)/t34-/m1/s1.

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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone has a molecular weight of 935.47 g/mol, XLogP of 10.36, 14 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-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone is sourced from PubChem (CID 163817923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163817923 — identifiers, structure, computed properties (public domain)

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