N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide

C38H35ClF7N7O4S — CID 134186319

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide (PubChem CID 134186319) has the molecular formula C38H35ClF7N7O4S and a molecular weight of 854.25 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide
• PubChem CID: 134186319
• Molecular Formula: C38H35ClF7N7O4S
• Molecular Weight: 854.25 g/mol
• Exact Mass: 853.20
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide
• SMILES: CCC(F)(F)c1c(C)c(C(F)F)nn1CC(=O)N[C@@H](Cc1cccc(F)c1)c1nc(C#CC2(O)CC(F)(F)C2)ccc1-c1ccc(Cl)c2c(NS(C)(=O)=O)nn(C)c12
• InChI: InChI=1S/C38H35ClF7N7O4S/c1-5-38(45,46)33-20(2)30(34(41)42)49-53(33)17-28(54)48-27(16-21-7-6-8-22(40)15-21)31-24(10-9-23(47-31)13-14-36(55)18-37(43,44)19-36)25-11-12-26(39)29-32(25)52(3)50-35(29)51-58(4,56)57/h6-12,15,27,34,55H,5,16-19H2,1-4H3,(H,48,54)(H,50,51)/t27-/m0/s1
• InChIKey: FAJRFOAJLFOLDI-MHZLTWQESA-N
• XLogP: 7.36
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.25
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide (CID 134186319) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide is CCC(F)(F)c1c(C)c(C(F)F)nn1CC(=O)N[C@@H](Cc1cccc(F)c1)c1nc(C#CC2(O)CC(F)(F)C2)ccc1-c1ccc(Cl)c2c(NS(C)(=O)=O)nn(C)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide?

The InChIKey is FAJRFOAJLFOLDI-MHZLTWQESA-N. The full InChI is InChI=1S/C38H35ClF7N7O4S/c1-5-38(45,46)33-20(2)30(34(41)42)49-53(33)17-28(54)48-27(16-21-7-6-8-22(40)15-21)31-24(10-9-23(47-31)13-14-36(55)18-37(43,44)19-36)25-11-12-26(39)29-32(25)52(3)50-35(29)51-58(4,56)57/h6-12,15,27,34,55H,5,16-19H2,1-4H3,(H,48,54)(H,50,51)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide has a molecular weight of 854.25 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-2-[3-(difluoromethyl)-5-(1,1-difluoropropyl)-4-methylpyrazol-1-yl]acetamide is sourced from PubChem (CID 134186319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).