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

C20H19F3N6O — CID 146202558

IUPAC1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)cc2c1NC(=O)CN2C
InChIInChI=1S/C20H19F3N6O/c1-11-20-16(28(2)10-18(30)27-20)5-17(26-11)24-6-13-7-25-29(9-13)8-12-3-14(21)19(23)15(22)4-12/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyJTMQKXGAVZHYDI-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.05
Rot. Bonds5

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

1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146202558) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146202558
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)cc2c1NC(=O)CN2C
InChIInChI=1S/C20H19F3N6O/c1-11-20-16(28(2)10-18(30)27-20)5-17(26-11)24-6-13-7-25-29(9-13)8-12-3-14(21)19(23)15(22)4-12/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyJTMQKXGAVZHYDI-UHFFFAOYSA-N
XLogP3.05
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146202558) is 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NCc2cnn(Cc3cc(F)c(F)c(F)c3)c2)cc2c1NC(=O)CN2C.
What is the InChIKey of 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is JTMQKXGAVZHYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-11-20-16(28(2)10-18(30)27-20)5-17(26-11)24-6-13-7-25-29(9-13)8-12-3-14(21)19(23)15(22)4-12/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,26)(H,27,30).
What are the key properties of 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 416.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-7-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146202558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).