N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

C31H26ClF5N8O4S — CID 118955348

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 118955348) has the molecular formula C31H26ClF5N8O4S and a molecular weight of 737.11 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 118955348
• Molecular Formula: C31H26ClF5N8O4S
• Molecular Weight: 737.11 g/mol
• Exact Mass: 736.14
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)n4cn[nH]c4=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
• InChI: InChI=1S/C31H26ClF5N8O4S/c1-30(2,45-15-38-41-29(45)47)10-9-19-5-6-20(21-7-8-22(32)24-26(21)44(3)42-27(24)43-50(4,48)49)25(39-19)23(40-28(46)31(35,36)37)13-16-11-17(33)14-18(34)12-16/h5-8,11-12,14-15,23H,13H2,1-4H3,(H,40,46)(H,41,47)(H,42,43)/t23-/m0/s1
• InChIKey: CWGDPVIRZSNAMS-QHCPKHFHSA-N
• XLogP: 4.57
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.11
LogP ≤ 5	4.57
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-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide (CID 118955348) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)n4cn[nH]c4=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is CWGDPVIRZSNAMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H26ClF5N8O4S/c1-30(2,45-15-38-41-29(45)47)10-9-19-5-6-20(21-7-8-22(32)24-26(21)44(3)42-27(24)43-50(4,48)49)25(39-19)23(40-28(46)31(35,36)37)13-16-11-17(33)14-18(34)12-16/h5-8,11-12,14-15,23H,13H2,1-4H3,(H,40,46)(H,41,47)(H,42,43)/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 737.11 g/mol, XLogP of 4.57, 8 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-[3-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)but-1-ynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118955348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).