5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

C25H26F3N7O4 — CID 139409483

IUPAC5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O4/c1-13-18(9-31-35(13)11-15(36)8-25(26,27)28)19-10-30-23(29)22(32-19)20-12-34(2)24(37)21(33-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9-10,12,15,36H,8,11H2,1-4H3,(H2,29,30)
InChIKeyNMAQBHJITOSYKT-UHFFFAOYSA-N
MW545.52 g/mol
LogP2.99
Rot. Bonds8

About 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one

5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409483) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID139409483
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O4/c1-13-18(9-31-35(13)11-15(36)8-25(26,27)28)19-10-30-23(29)22(32-19)20-12-34(2)24(37)21(33-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9-10,12,15,36H,8,11H2,1-4H3,(H2,29,30)
InChIKeyNMAQBHJITOSYKT-UHFFFAOYSA-N
XLogP2.99
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one with MolForge

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Related Compounds

US10208024, Example 5
CID 129066714
2-[(6E)-6-[(3,5-dimethoxyphenyl)-hydroxymethylidene]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethanol
CID 136247081
[5-(3-{3-ethoxy-1-[5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}propoxy)-3-methoxyphenyl]acetic acid
CID 69643780
2-[3-Methoxy-5-[3-[3-propyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl]propoxy]phenyl]acetic acid
CID 69643933
3-[3-methoxy-5-(3-{3-propyl-1-[5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}propoxy)phenyl]propionic acid
CID 69644225
[3-(3-{3-isopropyl-1-[5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}propoxy)-5-methoxyphenyl]acetic acid
CID 69644654
3-[3-[[5-[2-(2,6-Difluoro-3,5-dimethoxyphenyl)ethyl]pyrimidin-2-yl]amino]-1-methylpyrazol-5-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 117813726
5-[[6-[2-(2,6-Difluoro-3,5-dimethoxyphenyl)ethylidene]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]methyl]pyrrolidin-2-one
CID 123572585
1-[6-[1-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpropyl]-3-(1-methylpyrazol-4-yl)-6H-pyrido[2,3-b]pyrazin-5-yl]-3-methoxypropan-2-ol
CID 123826291
5-[[6-[4-(2,6-Difluoro-3,5-dimethoxyphenyl)butan-2-ylidene]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]methyl]pyrrolidin-2-one
CID 123860893
6-[3-Amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-(2-methylpropyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 130404714
6-[3-Amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-(3,5-dimethoxyphenyl)-4-propylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 130404725

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409483) is 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(CC(O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is NMAQBHJITOSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-13-18(9-31-35(13)11-15(36)8-25(26,27)28)19-10-30-23(29)22(32-19)20-12-34(2)24(37)21(33-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9-10,12,15,36H,8,11H2,1-4H3,(H2,29,30).
What are the key properties of 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 545.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-[5-methyl-1-(4,4,4-trifluoro-2-hydroxybutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 139409483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).