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

C28H23ClF5N5O — CID 89369996

IUPACN-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1nccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF5N5O/c29-18-7-5-17(6-8-18)25-26(36-10-9-35-25)22(13-16-11-19(30)14-20(31)12-16)37-24(40)15-39-23-4-2-1-3-21(23)27(38-39)28(32,33)34/h5-12,14,22H,1-4,13,15H2,(H,37,40)
InChIKeyAKLIOAHHEYQAEJ-UHFFFAOYSA-N
MW575.97 g/mol
LogP6.27
Rot. Bonds7

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

N-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 89369996) has the molecular formula C28H23ClF5N5O and a molecular weight of 575.97 g/mol. Its IUPAC name is N-[1-[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 NameN-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID89369996
Molecular FormulaC28H23ClF5N5O
Molecular Weight575.97 g/mol
Exact Mass575.15
IUPAC NameN-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1nccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF5N5O/c29-18-7-5-17(6-8-18)25-26(36-10-9-35-25)22(13-16-11-19(30)14-20(31)12-16)37-24(40)15-39-23-4-2-1-3-21(23)27(38-39)28(32,33)34/h5-12,14,22H,1-4,13,15H2,(H,37,40)
InChIKeyAKLIOAHHEYQAEJ-UHFFFAOYSA-N
XLogP6.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[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-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 89369996) is N-[1-[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-[1-[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-[1-[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)NC(Cc1cc(F)cc(F)c1)c1nccnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[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 AKLIOAHHEYQAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF5N5O/c29-18-7-5-17(6-8-18)25-26(36-10-9-35-25)22(13-16-11-19(30)14-20(31)12-16)37-24(40)15-39-23-4-2-1-3-21(23)27(38-39)28(32,33)34/h5-12,14,22H,1-4,13,15H2,(H,37,40).
What are the key properties of N-[1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[1-[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 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[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 89369996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).