(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C22H25FN6O2 — CID 159357668

IUPAC(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCOc1ccc(F)cc1Cn1cc(CCc2cc3c(c(C)n2)NC(=O)[C@H](C)N3C)nn1
InChIInChI=1S/C22H25FN6O2/c1-13-21-19(28(3)14(2)22(30)25-21)10-17(24-13)6-7-18-12-29(27-26-18)11-15-9-16(23)5-8-20(15)31-4/h5,8-10,12,14H,6-7,11H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeyWSZGCDIVBAAJFW-AWEZNQCLSA-N
MW424.48 g/mol
LogP2.74
Rot. Bonds6

About (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 159357668) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID159357668
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCOc1ccc(F)cc1Cn1cc(CCc2cc3c(c(C)n2)NC(=O)[C@H](C)N3C)nn1
InChIInChI=1S/C22H25FN6O2/c1-13-21-19(28(3)14(2)22(30)25-21)10-17(24-13)6-7-18-12-29(27-26-18)11-15-9-16(23)5-8-20(15)31-4/h5,8-10,12,14H,6-7,11H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeyWSZGCDIVBAAJFW-AWEZNQCLSA-N
XLogP2.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 162124140
(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
(2S)-7-[[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202659
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
(2S)-7-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202888
(2S)-7-[2-[1-[(3-fluoro-4-pyridinyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167627740
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203606
(2S)-2-cyclopropyl-7-[2-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
CID 162126092
(2S)-7-[[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444585
(2S)-7-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167632276
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]triazol-4-yl]ethanol
CID 62400404

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 159357668) is (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is COc1ccc(F)cc1Cn1cc(CCc2cc3c(c(C)n2)NC(=O)[C@H](C)N3C)nn1.
What is the InChIKey of (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is WSZGCDIVBAAJFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-21-19(28(3)14(2)22(30)25-21)10-17(24-13)6-7-18-12-29(27-26-18)11-15-9-16(23)5-8-20(15)31-4/h5,8-10,12,14H,6-7,11H2,1-4H3,(H,25,30)/t14-/m0/s1.
What are the key properties of (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
(2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 424.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[2-[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 159357668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).