2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid

C25H22F3N7O3 — CID 170970985

IUPAC2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid
SMILESC=C(Nc1ccccc1C(=O)O)c1cc(C)cn2c(=O)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)nc12
InChIInChI=1S/C25H22F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,29H,3,8-9,12H2,1-2H3,(H,37,38)
InChIKeyDKMLPKPVWUSTQC-UHFFFAOYSA-N
MW525.49 g/mol
LogP3.72
Rot. Bonds5

About 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid

2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid (PubChem CID 170970985) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid
PubChem CID170970985
Molecular FormulaC25H22F3N7O3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid
SMILESC=C(Nc1ccccc1C(=O)O)c1cc(C)cn2c(=O)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)nc12
InChIInChI=1S/C25H22F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,29H,3,8-9,12H2,1-2H3,(H,37,38)
InChIKeyDKMLPKPVWUSTQC-UHFFFAOYSA-N
XLogP3.72
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid?
The IUPAC name of 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid (CID 170970985) is 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid?
The canonical SMILES for 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid is C=C(Nc1ccccc1C(=O)O)c1cc(C)cn2c(=O)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)nc12.
What is the InChIKey of 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid?
The InChIKey is DKMLPKPVWUSTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-13-10-17(15(3)29-18-7-5-4-6-16(18)23(37)38)21-30-20(14(2)22(36)35(21)11-13)33-8-9-34-19(12-33)31-32-24(34)25(26,27)28/h4-7,10-11,29H,3,8-9,12H2,1-2H3,(H,37,38).
What are the key properties of 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid?
2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid has a molecular weight of 525.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,7-dimethyl-4-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrido[1,2-a]pyrimidin-9-yl]ethenylamino]benzoic acid is sourced from PubChem (CID 170970985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).