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

C30H27F5N4O2 — CID 71185433

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

N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71185433) has the molecular formula C30H27F5N4O2 and a molecular weight of 570.56 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 71185433
• Molecular Formula: C30H27F5N4O2
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: COc1ccc(-c2cccnc2C(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C30H27F5N4O2/c1-41-22-10-8-18(9-11-22)23-6-4-12-36-28(23)25(19-13-20(31)15-21(32)14-19)16-37-27(40)17-39-26-7-3-2-5-24(26)29(38-39)30(33,34)35/h4,6,8-15,25H,2-3,5,7,16-17H2,1H3,(H,37,40)
• InChIKey: IBHHSFNXYZHCPU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71185433) is N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-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)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is COc1ccc(-c2cccnc2C(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2cc(F)cc(F)c2)cc1.

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

The InChIKey is IBHHSFNXYZHCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N4O2/c1-41-22-10-8-18(9-11-22)23-6-4-12-36-28(23)25(19-13-20(31)15-21(32)14-19)16-37-27(40)17-39-26-7-3-2-5-24(26)29(38-39)30(33,34)35/h4,6,8-15,25H,2-3,5,7,16-17H2,1H3,(H,37,40).

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

N-[2-(3,5-difluorophenyl)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 570.56 g/mol, XLogP of 6.08, 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)-2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).