N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide

C36H36ClF2N7O4S2 — CID 158665369

About N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide

N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide (PubChem CID 158665369) has the molecular formula C36H36ClF2N7O4S2 and a molecular weight of 768.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide
• PubChem CID: 158665369
• Molecular Formula: C36H36ClF2N7O4S2
• Molecular Weight: 768.31 g/mol
• Exact Mass: 767.19
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide
• SMILES: C=S(C)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccnc3)ccc(Cl)c12
• InChI: InChI=1S/C36H36ClF2N7O4S2/c1-36(2,52(49,50)26-7-8-26)13-12-25-6-9-27(28-10-11-29(37)32-34(28)45(3)43-35(32)44-51(4,5)48)33(41-25)30(18-22-16-23(38)19-24(39)17-22)42-31(47)20-46-15-14-40-21-46/h6,9-11,14-17,19,21,26,30H,4,7-8,18,20H2,1-3,5H3,(H,42,47)(H,43,44,48)/t30-,51?/m0/s1
• InChIKey: KVUVTHRJQUTVFV-HDYGDMNUSA-N
• XLogP: 5.24
• TPSA: 140.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.31
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide (CID 158665369) is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide is C=S(C)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ccnc3)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide?

The InChIKey is KVUVTHRJQUTVFV-HDYGDMNUSA-N. The full InChI is InChI=1S/C36H36ClF2N7O4S2/c1-36(2,52(49,50)26-7-8-26)13-12-25-6-9-27(28-10-11-29(37)32-34(28)45(3)43-35(32)44-51(4,5)48)33(41-25)30(18-22-16-23(38)19-24(39)17-22)42-31(47)20-46-15-14-40-21-46/h6,9-11,14-17,19,21,26,30H,4,7-8,18,20H2,1-3,5H3,(H,42,47)(H,43,44,48)/t30-,51?/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide?

N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide has a molecular weight of 768.31 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 158665369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).