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

C25H26F3N7O3 — CID 155394922

IUPAC5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CCCC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O3/c1-14-18(12-35(33-14)7-5-6-25(26,27)28)19-11-30-23(29)22(31-19)20-13-34(2)24(36)21(32-20)15-8-16(37-3)10-17(9-15)38-4/h8-13H,5-7H2,1-4H3,(H2,29,30)
InChIKeySLRPLGWGIRMILI-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.02
Rot. Bonds8

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

5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 155394922) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
PubChem CID155394922
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one
SMILESCOc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CCCC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C25H26F3N7O3/c1-14-18(12-35(33-14)7-5-6-25(26,27)28)19-11-30-23(29)22(31-19)20-13-34(2)24(36)21(32-20)15-8-16(37-3)10-17(9-15)38-4/h8-13H,5-7H2,1-4H3,(H2,29,30)
InChIKeySLRPLGWGIRMILI-UHFFFAOYSA-N
XLogP4.02
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R)-2-(3,5-dimethoxyphenyl)-1-[(2S)-7-methyl-6-(1-methylpyrazol-4-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585475
2-(3,5-dimethoxyphenyl)-N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]acetamide
CID 44454697
1-((6-(1H-pyrazol-1-yl)pyridin-2-yl)methyl)-7-(2,6-dimethoxyphenyl)azepan-2-one
CID 69081782
1-((6-(1H-pyrazol-1-yl)pyridin-2-yl)methyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
CID 69082861
1-((6-(1H-pyrazol-1-yl)pyridin-2-yl)methyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 69085718
US10208024, Example 8
CID 129057365
US10208024, Example 35
CID 129057396
US10208024, Example 36
CID 129066675
US10208024, Example 48
CID 129066719
7-(3,5-Dimethoxy-phenyl)-5-ethyl-3-(pyridin-4-ylamino)-5H-pyrido[2,3-e]-1,2,4-triazin-6-one
CID 9953049
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
CID 141660141
US10208024, Example 9
CID 129066684

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one (CID 155394922) is 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is COc1cc(OC)cc(-c2nc(-c3nc(-c4cn(CCCC(F)(F)F)nc4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is SLRPLGWGIRMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-14-18(12-35(33-14)7-5-6-25(26,27)28)19-11-30-23(29)22(31-19)20-13-34(2)24(36)21(32-20)15-8-16(37-3)10-17(9-15)38-4/h8-13H,5-7H2,1-4H3,(H2,29,30).
What are the key properties of 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 529.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-[3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]pyrazin-2-yl]-3-(3,5-dimethoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 155394922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).