4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H52ClF3N8O9S — CID 162424405

About 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 162424405) has the molecular formula C49H52ClF3N8O9S and a molecular weight of 1021.52 g/mol. Its IUPAC name is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 162424405
• Molecular Formula: C49H52ClF3N8O9S
• Molecular Weight: 1021.52 g/mol
• Exact Mass: 1020.32
• IUPAC Name: 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCN(C(=O)C6COC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C49H52ClF3N8O9S/c1-48(2)11-9-32(40(21-48)38-6-3-34(18-41(38)50)49(51,52)53)25-58-13-15-59(16-14-58)35-4-7-39(44(19-35)70-36-17-31-10-12-54-45(31)56-23-36)46(62)57-71(66,67)37-5-8-42(43(20-37)61(64)65)55-22-30-24-60(29-69-26-30)47(63)33-27-68-28-33/h3-8,10,12,17-20,23,30,33,55H,9,11,13-16,21-22,24-29H2,1-2H3,(H,54,56)(H,57,62)
• InChIKey: RBZCFCGHUDIVAT-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 201.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.52
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 162424405) is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCN(C(=O)C6COC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is RBZCFCGHUDIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClF3N8O9S/c1-48(2)11-9-32(40(21-48)38-6-3-34(18-41(38)50)49(51,52)53)25-58-13-15-59(16-14-58)35-4-7-39(44(19-35)70-36-17-31-10-12-54-45(31)56-23-36)46(62)57-71(66,67)37-5-8-42(43(20-37)61(64)65)55-22-30-24-60(29-69-26-30)47(63)33-27-68-28-33/h3-8,10,12,17-20,23,30,33,55H,9,11,13-16,21-22,24-29H2,1-2H3,(H,54,56)(H,57,62).

What are the key properties of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1021.52 g/mol, XLogP of 8.33, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 162424405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).