N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C31H27F5N4O2 — CID 123610241

About N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 123610241) has the molecular formula C31H27F5N4O2 and a molecular weight of 582.57 g/mol. Its IUPAC name is N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 123610241
• Molecular Formula: C31H27F5N4O2
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: CC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1
• InChI: InChI=1S/C31H27F5N4O2/c1-18(41)20-6-4-7-21(15-20)24-9-5-11-37-29(24)26(14-19-12-22(32)16-23(33)13-19)38-28(42)17-40-27-10-3-2-8-25(27)30(39-40)31(34,35)36/h4-7,9,11-13,15-16,26H,2-3,8,10,14,17H2,1H3,(H,38,42)
• InChIKey: DFTTZWYLVNFCRO-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 123610241) is N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(=O)c1cccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1.

What is the InChIKey of N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is DFTTZWYLVNFCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O2/c1-18(41)20-6-4-7-21(15-20)24-9-5-11-37-29(24)26(14-19-12-22(32)16-23(33)13-19)38-28(42)17-40-27-10-3-2-8-25(27)30(39-40)31(34,35)36/h4-7,9,11-13,15-16,26H,2-3,8,10,14,17H2,1H3,(H,38,42).

What are the key properties of N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 582.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-acetylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 123610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).