1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one

C22H16F4N6O2 — CID 87360669

IUPAC1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H16F4N6O2/c23-16-6-5-13(11-32-17-4-2-1-3-14(17)18(33)10-27-32)9-15(16)20(34)30-7-8-31-19(12-30)28-29-21(31)22(24,25)26/h1-6,9-10H,7-8,11-12H2
InChIKeyRVEGNWZRINPEOF-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.85
Rot. Bonds3

About 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one

1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (PubChem CID 87360669) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
PubChem CID87360669
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H16F4N6O2/c23-16-6-5-13(11-32-17-4-2-1-3-14(17)18(33)10-27-32)9-15(16)20(34)30-7-8-31-19(12-30)28-29-21(31)22(24,25)26/h1-6,9-10H,7-8,11-12H2
InChIKeyRVEGNWZRINPEOF-UHFFFAOYSA-N
XLogP2.85
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The IUPAC name of 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one (CID 87360669) is 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one.
What is the SMILES notation for 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The canonical SMILES for 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3ccccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
The InChIKey is RVEGNWZRINPEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c23-16-6-5-13(11-32-17-4-2-1-3-14(17)18(33)10-27-32)9-15(16)20(34)30-7-8-31-19(12-30)28-29-21(31)22(24,25)26/h1-6,9-10H,7-8,11-12H2.
What are the key properties of 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one?
1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one has a molecular weight of 472.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one is sourced from PubChem (CID 87360669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).