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

C27H24F2N4O2 — CID 142728065

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 142728065) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 142728065
• Molecular Formula: C27H24F2N4O2
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.19
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2[nH]ncc12
• InChI: InChI=1S/C27H24F2N4O2/c1-16(34)31-25(13-17-11-18(28)14-19(29)12-17)26-22(8-7-20(32-26)9-10-27(2,3)35)21-5-4-6-24-23(21)15-30-33-24/h4-8,11-12,14-15,25,35H,13H2,1-3H3,(H,30,33)(H,31,34)/t25-/m0/s1
• InChIKey: YQNQSMFKHJXAAU-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide (CID 142728065) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-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-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1cccc2[nH]ncc12.

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

The InChIKey is YQNQSMFKHJXAAU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-16(34)31-25(13-17-11-18(28)14-19(29)12-17)26-22(8-7-20(32-26)9-10-27(2,3)35)21-5-4-6-24-23(21)15-30-33-24/h4-8,11-12,14-15,25,35H,13H2,1-3H3,(H,30,33)(H,31,34)/t25-/m0/s1.

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 474.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(1H-indazol-4-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 142728065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).