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

C31H29F5N4O2 — CID 71186864

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

N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186864) has the molecular formula C31H29F5N4O2 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71186864
• Molecular Formula: C31H29F5N4O2
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: COc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C)c1
• InChI: InChI=1S/C31H29F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-37-29(24)26(15-19-13-20(32)16-21(33)14-19)38-28(41)17-40-27-8-4-3-6-25(27)30(39-40)31(34,35)36/h5,7,9-14,16,26H,3-4,6,8,15,17H2,1-2H3,(H,38,41)
• InChIKey: CIVABCHRBPYMTE-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 69.04 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	584.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186864) is N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

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

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(C)c1.

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

The InChIKey is CIVABCHRBPYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N4O2/c1-18-12-22(42-2)9-10-23(18)24-7-5-11-37-29(24)26(15-19-13-20(32)16-21(33)14-19)38-28(41)17-40-27-8-4-3-6-25(27)30(39-40)31(34,35)36/h5,7,9-14,16,26H,3-4,6,8,15,17H2,1-2H3,(H,38,41).

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

N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 584.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).