(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H13Cl2FN6O — CID 118950327

IUPAC(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H13Cl2FN6O/c1-9-7-26-13(23-24-16(26)15-21-5-10(20)6-22-15)8-25(9)17(27)11-3-2-4-12(18)14(11)19/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyYPTLIGPRZNCUDE-VIFPVBQESA-N
MW407.24 g/mol
LogP3.23
Rot. Bonds2

About (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118950327) has the molecular formula C17H13Cl2FN6O and a molecular weight of 407.24 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118950327
Molecular FormulaC17H13Cl2FN6O
Molecular Weight407.24 g/mol
Exact Mass406.05
IUPAC Name(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@H]1Cn2c(nnc2-c2ncc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H13Cl2FN6O/c1-9-7-26-13(23-24-16(26)15-21-5-10(20)6-22-15)8-25(9)17(27)11-3-2-4-12(18)14(11)19/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeyYPTLIGPRZNCUDE-VIFPVBQESA-N
XLogP3.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950327) is (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@H]1Cn2c(nnc2-c2ncc(F)cn2)CN1C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is YPTLIGPRZNCUDE-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2FN6O/c1-9-7-26-13(23-24-16(26)15-21-5-10(20)6-22-15)8-25(9)17(27)11-3-2-4-12(18)14(11)19/h2-6,9H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 407.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).