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

C28H23ClF5N5O — CID 89350628

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

N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 89350628) has the molecular formula C28H23ClF5N5O and a molecular weight of 575.97 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 89350628
• Molecular Formula: C28H23ClF5N5O
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCC(c1cc(F)cc(F)c1)c1nccnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H23ClF5N5O/c29-18-7-5-16(6-8-18)25-26(36-10-9-35-25)22(17-11-19(30)13-20(31)12-17)14-37-24(40)15-39-23-4-2-1-3-21(23)27(38-39)28(32,33)34/h5-13,22H,1-4,14-15H2,(H,37,40)
• InChIKey: WIKOBTUYUWAOBF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 89350628) is N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

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

The canonical SMILES for N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCC(c1cc(F)cc(F)c1)c1nccnc1-c1ccc(Cl)cc1.

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

The InChIKey is WIKOBTUYUWAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5N5O/c29-18-7-5-16(6-8-18)25-26(36-10-9-35-25)22(17-11-19(30)13-20(31)12-17)14-37-24(40)15-39-23-4-2-1-3-21(23)27(38-39)28(32,33)34/h5-13,22H,1-4,14-15H2,(H,37,40).

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

N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 575.97 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 89350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).