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

C18H13ClF4N6O — CID 86279552

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H13ClF4N6O/c1-9-7-29-15(14-24-5-11(20)6-25-14)26-27-16(29)17(30)28(9)8-10-3-2-4-12(13(10)19)18(21,22)23/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyVDOZEGIWXJADCP-VIFPVBQESA-N
MW440.79 g/mol
LogP3.59
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279552) has the molecular formula C18H13ClF4N6O and a molecular weight of 440.79 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279552
Molecular FormulaC18H13ClF4N6O
Molecular Weight440.79 g/mol
Exact Mass440.08
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H13ClF4N6O/c1-9-7-29-15(14-24-5-11(20)6-25-14)26-27-16(29)17(30)28(9)8-10-3-2-4-12(13(10)19)18(21,22)23/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyVDOZEGIWXJADCP-VIFPVBQESA-N
XLogP3.59
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.79
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279552) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[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]-3-(5-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VDOZEGIWXJADCP-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13ClF4N6O/c1-9-7-29-15(14-24-5-11(20)6-25-14)26-27-16(29)17(30)28(9)8-10-3-2-4-12(13(10)19)18(21,22)23/h2-6,9H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 440.79 g/mol, XLogP of 3.59, 3 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]-3-(5-fluoropyrimidin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).