(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane

C22H26ClFN6O — CID 167601876

IUPAC(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
SMILESC.Cc1nc(CCc2cn(Cc3ccc(F)c(Cl)c3)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22ClFN6O.CH4/c1-12-20-19(28(3)13(2)21(30)25-20)9-15(24-12)5-6-16-11-29(27-26-16)10-14-4-7-18(23)17(22)8-14;/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,25,30);1H4/t13-;/m0./s1
InChIKeyJVVKTHGVZOVPEW-ZOWNYOTGSA-N
MW444.94 g/mol
LogP4.02
Rot. Bonds5

About (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane

(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane (PubChem CID 167601876) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane.

Molecular Properties

Compound Name(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
PubChem CID167601876
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
SMILESC.Cc1nc(CCc2cn(Cc3ccc(F)c(Cl)c3)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H22ClFN6O.CH4/c1-12-20-19(28(3)13(2)21(30)25-20)9-15(24-12)5-6-16-11-29(27-26-16)10-14-4-7-18(23)17(22)8-14;/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,25,30);1H4/t13-;/m0./s1
InChIKeyJVVKTHGVZOVPEW-ZOWNYOTGSA-N
XLogP4.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The IUPAC name of (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane (CID 167601876) is (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane.
What is the SMILES notation for (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The canonical SMILES for (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane is C.Cc1nc(CCc2cn(Cc3ccc(F)c(Cl)c3)nn2)cc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
The InChIKey is JVVKTHGVZOVPEW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H22ClFN6O.CH4/c1-12-20-19(28(3)13(2)21(30)25-20)9-15(24-12)5-6-16-11-29(27-26-16)10-14-4-7-18(23)17(22)8-14;/h4,7-9,11,13H,5-6,10H2,1-3H3,(H,25,30);1H4/t13-;/m0./s1.
What are the key properties of (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane?
(2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane has a molecular weight of 444.94 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[2-[1-[(3-chloro-4-fluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane is sourced from PubChem (CID 167601876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).