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

C19H14ClF4N5O — CID 86279548

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c1-10-8-29-16(14-6-5-12(21)7-25-14)26-27-17(29)18(30)28(10)9-11-3-2-4-13(15(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeySMVXSKJUXKNBRG-JTQLQIEISA-N
MW439.80 g/mol
LogP4.20
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279548) has the molecular formula C19H14ClF4N5O and a molecular weight of 439.80 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-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]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279548
Molecular FormulaC19H14ClF4N5O
Molecular Weight439.80 g/mol
Exact Mass439.08
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c1-10-8-29-16(14-6-5-12(21)7-25-14)26-27-17(29)18(30)28(10)9-11-3-2-4-13(15(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeySMVXSKJUXKNBRG-JTQLQIEISA-N
XLogP4.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-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

Related Compounds

(6S)-7-[2-Chloro-3-(trifluoromethyl)benzyl]-6-ethyl-3-pyrazin-2-yl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86278949
(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279350
(S)-7-(2-Chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86279412
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279414
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279481
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1H-pyrazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279482
(6S)-7-[2-Chloro-3-(trifluoromethyl)benzyl]-6-methyl-3-pyridin-3-yl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86279547
(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 45263687
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598994
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599277
(R)-(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyridin-2-yl)-4-methyl-1,4,6,7-tetrahydro-5h-imidazo[4,5-c]pyridin-5-yl)methanone
CID 86270720
(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyridin-2-yl)-4-methyl-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl)methanone
CID 86271758

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-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]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279548) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-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]-3-(5-fluoro-2-pyridinyl)-6-methyl-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]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2ccc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is SMVXSKJUXKNBRG-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14ClF4N5O/c1-10-8-29-16(14-6-5-12(21)7-25-14)26-27-17(29)18(30)28(10)9-11-3-2-4-13(15(11)20)19(22,23)24/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 439.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoro-2-pyridinyl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).