(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

C20H21ClFN7O — CID 146202659

IUPAC(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
SMILESCc1nc(NCc2cn(Cc3cc(Cl)ccc3F)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21ClFN7O/c1-11-19-17(28(3)12(2)20(30)25-19)7-18(24-11)23-8-15-10-29(27-26-15)9-13-6-14(21)4-5-16(13)22/h4-7,10,12H,8-9H2,1-3H3,(H,23,24)(H,25,30)/t12-/m0/s1
InChIKeyUJXWXZLHFWHSND-LBPRGKRZSA-N
MW429.89 g/mol
LogP3.21
Rot. Bonds5

About (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

(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 (PubChem CID 146202659) has the molecular formula C20H21ClFN7O and a molecular weight of 429.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146202659
Molecular FormulaC20H21ClFN7O
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name(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
SMILESCc1nc(NCc2cn(Cc3cc(Cl)ccc3F)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21ClFN7O/c1-11-19-17(28(3)12(2)20(30)25-19)7-18(24-11)23-8-15-10-29(27-26-15)9-13-6-14(21)4-5-16(13)22/h4-7,10,12H,8-9H2,1-3H3,(H,23,24)(H,25,30)/t12-/m0/s1
InChIKeyUJXWXZLHFWHSND-LBPRGKRZSA-N
XLogP3.21
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
sulfane;(2S)-1,2,5-trimethyl-7-[[1-[1-[2-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 158458896
(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
(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-[[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
(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-[[1-[(5-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444741
(2S)-7-[[1-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444639
(2S)-7-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 166645200
7-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203333
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NCc2cn(Cc3cc(Cl)ccc3F)nn2)cc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (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?
The InChIKey is UJXWXZLHFWHSND-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFN7O/c1-11-19-17(28(3)12(2)20(30)25-19)7-18(24-11)23-8-15-10-29(27-26-15)9-13-6-14(21)4-5-16(13)22/h4-7,10,12H,8-9H2,1-3H3,(H,23,24)(H,25,30)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146202659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).