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

C25H26F3N7O4 — CID 139409371

IUPAC5-[3-amino-6-[3-methyl-1-[(2S)-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(-c4cn(C[C@@H](O)CC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O4/c1-13-18(11-35(33-13)10-15(36)8-25(26,27)28)19-9-30-23(29)22(31-19)20-12-34(2)24(37)21(32-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9,11-12,15,36H,8,10H2,1-4H3,(H2,29,30)/t15-/m0/s1
InChIKeyIZYDWJGLIDUTPR-HNNXBMFYSA-N
MW545.52 g/mol
LogP2.99
Rot. Bonds8

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

5-[3-amino-6-[3-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 139409371) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[3-amino-6-[3-methyl-1-[(2S)-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-[3-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID139409371
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name5-[3-amino-6-[3-methyl-1-[(2S)-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(-c4cn(C[C@@H](O)CC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O4/c1-13-18(11-35(33-13)10-15(36)8-25(26,27)28)19-9-30-23(29)22(31-19)20-12-34(2)24(37)21(32-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9,11-12,15,36H,8,10H2,1-4H3,(H2,29,30)/t15-/m0/s1
InChIKeyIZYDWJGLIDUTPR-HNNXBMFYSA-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-[3-methyl-1-[(2S)-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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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[3-methyl-1-[(2S)-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-[3-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 139409371) is 5-[3-amino-6-[3-methyl-1-[(2S)-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-[3-methyl-1-[(2S)-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-[3-methyl-1-[(2S)-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(-c4cn(C[C@@H](O)CC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-[3-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is IZYDWJGLIDUTPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-13-18(11-35(33-13)10-15(36)8-25(26,27)28)19-9-30-23(29)22(31-19)20-12-34(2)24(37)21(32-20)14-5-16(38-3)7-17(6-14)39-4/h5-7,9,11-12,15,36H,8,10H2,1-4H3,(H2,29,30)/t15-/m0/s1.
What are the key properties of 5-[3-amino-6-[3-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[3-methyl-1-[(2S)-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-[3-methyl-1-[(2S)-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 139409371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).