1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

C46H42Cl2F3N9O4S — CID 168959915

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (PubChem CID 168959915) has the molecular formula C46H42Cl2F3N9O4S and a molecular weight of 944.87 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
• PubChem CID: 168959915
• Molecular Formula: C46H42Cl2F3N9O4S
• Molecular Weight: 944.87 g/mol
• Exact Mass: 943.24
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
• SMILES: CCCSc1nc(NCCOCCNC(=O)C#Cc2cc(F)c(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)C4(C)C)c(F)c2)c2nnn(Cc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C46H42Cl2F3N9O4S/c1-4-20-65-45-55-41(40-42(56-45)60(58-57-40)25-27-8-12-30(47)13-9-27)53-17-19-64-18-16-52-39(61)15-10-28-21-36(50)31(37(51)22-28)24-54-43(62)29-11-14-33-38(23-29)59(44(63)46(33,2)3)26-32-34(48)6-5-7-35(32)49/h5-9,11-14,21-23H,4,16-20,24-26H2,1-3H3,(H,52,61)(H,54,62)(H,53,55,56)
• InChIKey: NOQGWNIJJYYUDC-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.87
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide (CID 168959915) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is CCCSc1nc(NCCOCCNC(=O)C#Cc2cc(F)c(CNC(=O)c3ccc4c(c3)N(Cc3c(F)cccc3Cl)C(=O)C4(C)C)c(F)c2)c2nnn(Cc3ccc(Cl)cc3)c2n1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?

The InChIKey is NOQGWNIJJYYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Cl2F3N9O4S/c1-4-20-65-45-55-41(40-42(56-45)60(58-57-40)25-27-8-12-30(47)13-9-27)53-17-19-64-18-16-52-39(61)15-10-28-21-36(50)31(37(51)22-28)24-54-43(62)29-11-14-33-38(23-29)59(44(63)46(33,2)3)26-32-34(48)6-5-7-35(32)49/h5-9,11-14,21-23H,4,16-20,24-26H2,1-3H3,(H,52,61)(H,54,62)(H,53,55,56).

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide?

1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide has a molecular weight of 944.87 g/mol, XLogP of 7.85, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[3-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide is sourced from PubChem (CID 168959915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).