N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C51H59ClF3N7O7S3 — CID 161130827

About N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 161130827) has the molecular formula C51H59ClF3N7O7S3 and a molecular weight of 1070.72 g/mol. Its IUPAC name is N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 161130827
• Molecular Formula: C51H59ClF3N7O7S3
• Molecular Weight: 1070.72 g/mol
• Exact Mass: 1069.33
• IUPAC Name: N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C=S1(=NC(C)=O)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C51H59ClF3N7O7S3/c1-34(32-61-22-24-70(5,25-23-61)58-35(2)63)26-37-8-12-43(29-47(37)71(65,66)51(53,54)55)72(67,68)59-49(64)44-13-11-41(28-46(44)69-42-27-38-15-17-56-48(38)57-31-42)62-20-18-60(19-21-62)33-39-14-16-50(3,4)30-45(39)36-6-9-40(52)10-7-36/h6-13,15,17,27-29,31,34H,5,14,16,18-26,30,32-33H2,1-4H3,(H,56,57)(H,59,64)/t34-/m1/s1
• InChIKey: WWJAMSBCSJPGMW-UUWRZZSWSA-N
• XLogP: 9.02
• TPSA: 174.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.72
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 161130827) is N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C=S1(=NC(C)=O)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is WWJAMSBCSJPGMW-UUWRZZSWSA-N. The full InChI is InChI=1S/C51H59ClF3N7O7S3/c1-34(32-61-22-24-70(5,25-23-61)58-35(2)63)26-37-8-12-43(29-47(37)71(65,66)51(53,54)55)72(67,68)59-49(64)44-13-11-41(28-46(44)69-42-27-38-15-17-56-48(38)57-31-42)62-20-18-60(19-21-62)33-39-14-16-50(3,4)30-45(39)36-6-9-40(52)10-7-36/h6-13,15,17,27-29,31,34H,5,14,16,18-26,30,32-33H2,1-4H3,(H,56,57)(H,59,64)/t34-/m1/s1.

What are the key properties of N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1070.72 g/mol, XLogP of 9.02, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-3-(1-acetylimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 161130827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).