N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide

C31H29F2N7O4S — CID 142728056

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (PubChem CID 142728056) has the molecular formula C31H29F2N7O4S and a molecular weight of 633.68 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 142728056
• Molecular Formula: C31H29F2N7O4S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.20
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)(=O)c3cn[nH]c3)nn(C)c12
• InChI: InChI=1S/C31H29F2N7O4S/c1-18(41)36-27(14-19-12-20(32)15-21(33)13-19)28-24(9-8-22(37-28)10-11-31(2,3)42)25-6-5-7-26-29(25)40(4)38-30(26)39-45(43,44)23-16-34-35-17-23/h5-9,12-13,15-17,27,42H,14H2,1-4H3,(H,34,35)(H,36,41)(H,38,39)/t27-/m0/s1
• InChIKey: ZWHDUDBDJOUAJW-MHZLTWQESA-N
• XLogP: 3.98
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide (CID 142728056) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2c(NS(=O)(=O)c3cn[nH]c3)nn(C)c12.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is ZWHDUDBDJOUAJW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29F2N7O4S/c1-18(41)36-27(14-19-12-20(32)15-21(33)13-19)28-24(9-8-22(37-28)10-11-31(2,3)42)25-6-5-7-26-29(25)40(4)38-30(26)39-45(43,44)23-16-34-35-17-23/h5-9,12-13,15-17,27,42H,14H2,1-4H3,(H,34,35)(H,36,41)(H,38,39)/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 633.68 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(1H-pyrazol-4-ylsulfonylamino)indazol-7-yl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 142728056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).