(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C21H21F3N6O — CID 146202588

IUPAC(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)c(F)c3F)c2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H21F3N6O/c1-11-20-16(29(3)12(2)21(31)28-20)6-17(27-11)25-7-13-8-26-30(9-13)10-14-4-5-15(22)19(24)18(14)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,25,27)(H,28,31)/t12-/m0/s1
InChIKeySOOCLEDGEROBBW-LBPRGKRZSA-N
MW430.43 g/mol
LogP3.44
Rot. Bonds5

About (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146202588) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146202588
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)c(F)c3F)c2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H21F3N6O/c1-11-20-16(29(3)12(2)21(31)28-20)6-17(27-11)25-7-13-8-26-30(9-13)10-14-4-5-15(22)19(24)18(14)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,25,27)(H,28,31)/t12-/m0/s1
InChIKeySOOCLEDGEROBBW-LBPRGKRZSA-N
XLogP3.44
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one with MolForge

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Related Compounds

(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
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 146203545
(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
7-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-2-(1-methoxyethenyl)-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 166645289
(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-[(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-[(5-fluoro-6-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;methane
CID 167611725
2-[[4-[[(1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl)amino]methyl]pyrazol-1-yl]methyl]-5-fluorobenzonitrile
CID 146203309
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
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
(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
(2S)-7-[[1-[(4,5-difluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203165

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146202588) is (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NCc2cnn(Cc3ccc(F)c(F)c3F)c2)cc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is SOOCLEDGEROBBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-11-20-16(29(3)12(2)21(31)28-20)6-17(27-11)25-7-13-8-26-30(9-13)10-14-4-5-15(22)19(24)18(14)23/h4-6,8-9,12H,7,10H2,1-3H3,(H,25,27)(H,28,31)/t12-/m0/s1.
What are the key properties of (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
(2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 430.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,5-trimethyl-7-[[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146202588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).