(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H15ClF4N6O — CID 86278953

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF4N6O/c1-2-12-9-30-16(15-25-6-11(21)7-26-15)27-28-17(30)18(31)29(12)8-10-4-3-5-13(14(10)20)19(22,23)24/h3-7,12H,2,8-9H2,1H3/t12-/m0/s1
InChIKeyMLNVDFJOYSTXDN-LBPRGKRZSA-N
MW454.82 g/mol
LogP3.98
Rot. Bonds4

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86278953) has the molecular formula C19H15ClF4N6O and a molecular weight of 454.82 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86278953
Molecular FormulaC19H15ClF4N6O
Molecular Weight454.82 g/mol
Exact Mass454.09
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF4N6O/c1-2-12-9-30-16(15-25-6-11(21)7-26-15)27-28-17(30)18(31)29(12)8-10-4-3-5-13(14(10)20)19(22,23)24/h3-7,12H,2,8-9H2,1H3/t12-/m0/s1
InChIKeyMLNVDFJOYSTXDN-LBPRGKRZSA-N
XLogP3.98
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86278953) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is MLNVDFJOYSTXDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15ClF4N6O/c1-2-12-9-30-16(15-25-6-11(21)7-26-15)27-28-17(30)18(31)29(12)8-10-4-3-5-13(14(10)20)19(22,23)24/h3-7,12H,2,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 454.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-(5-fluoropyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86278953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).