2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid

C25H17F3N6O4 — CID 24890489

IUPAC2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)nc(C(=O)NCC(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N6O4/c1-14-21(19-9-10-31-34(19)17-7-5-15(12-29)6-8-17)32-22(23(37)30-13-20(35)36)24(38)33(14)18-4-2-3-16(11-18)25(26,27)28/h2-11H,13H2,1H3,(H,30,37)(H,35,36)
InChIKeyMZANAXJJGALDLS-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.10
Rot. Bonds6

About 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid

2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid (PubChem CID 24890489) has the molecular formula C25H17F3N6O4 and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid
PubChem CID24890489
Molecular FormulaC25H17F3N6O4
Molecular Weight522.44 g/mol
Exact Mass522.13
IUPAC Name2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)nc(C(=O)NCC(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N6O4/c1-14-21(19-9-10-31-34(19)17-7-5-15(12-29)6-8-17)32-22(23(37)30-13-20(35)36)24(38)33(14)18-4-2-3-16(11-18)25(26,27)28/h2-11H,13H2,1H3,(H,30,37)(H,35,36)
InChIKeyMZANAXJJGALDLS-UHFFFAOYSA-N
XLogP3.10
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid (CID 24890489) is 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)nc(C(=O)NCC(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid?
The InChIKey is MZANAXJJGALDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O4/c1-14-21(19-9-10-31-34(19)17-7-5-15(12-29)6-8-17)32-22(23(37)30-13-20(35)36)24(38)33(14)18-4-2-3-16(11-18)25(26,27)28/h2-11H,13H2,1H3,(H,30,37)(H,35,36).
What are the key properties of 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid?
2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid has a molecular weight of 522.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 24890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).