methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate

C53H57ClF3N7O4S2 — CID 170584033

About methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate

methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate (PubChem CID 170584033) has the molecular formula C53H57ClF3N7O4S2 and a molecular weight of 1012.66 g/mol. Its IUPAC name is methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate
• PubChem CID: 170584033
• Molecular Formula: C53H57ClF3N7O4S2
• Molecular Weight: 1012.66 g/mol
• Exact Mass: 1011.36
• IUPAC Name: methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate
• SMILES: COC(=O)CCCc1ccc(NCCNc2ccc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2SC(F)(F)F)cc1
• InChI: InChI=1S/C53H57ClF3N7O4S2/c1-52(2)21-19-38(45(32-52)36-9-11-39(54)12-10-36)34-63-25-27-64(28-26-63)41-15-17-44(47(30-41)68-42-29-37-20-22-60-50(37)61-33-42)51(66)62-70-43-16-18-46(48(31-43)69-53(55,56)57)59-24-23-58-40-13-7-35(8-14-40)5-4-6-49(65)67-3/h7-18,20,22,29-31,33,58-59H,4-6,19,21,23-28,32,34H2,1-3H3,(H,60,61)(H,62,66)
• InChIKey: ZFBCIKHPCGXCTB-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 123.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.66
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate?

The IUPAC name of methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate (CID 170584033) is methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate.

What is the SMILES notation for methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate?

The canonical SMILES for methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate is COC(=O)CCCc1ccc(NCCNc2ccc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2SC(F)(F)F)cc1.

What is the InChIKey of methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate?

The InChIKey is ZFBCIKHPCGXCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57ClF3N7O4S2/c1-52(2)21-19-38(45(32-52)36-9-11-39(54)12-10-36)34-63-25-27-64(28-26-63)41-15-17-44(47(30-41)68-42-29-37-20-22-60-50(37)61-33-42)51(66)62-70-43-16-18-46(48(31-43)69-53(55,56)57)59-24-23-58-40-13-7-35(8-14-40)5-4-6-49(65)67-3/h7-18,20,22,29-31,33,58-59H,4-6,19,21,23-28,32,34H2,1-3H3,(H,60,61)(H,62,66).

What are the key properties of methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate?

methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate has a molecular weight of 1012.66 g/mol, XLogP of 12.86, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]ethylamino]phenyl]butanoate is sourced from PubChem (CID 170584033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).