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

C26H28F3N7O3 — CID 159054389

IUPAC5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one
SMILESCCc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(C[C@@H](O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C26H28F3N7O3/c1-5-15-6-16(8-18(7-15)39-4)22-25(38)35(3)13-21(34-22)23-24(30)31-11-20(33-23)19-10-32-36(14(19)2)12-17(37)9-26(27,28)29/h6-8,10-11,13,17,37H,5,9,12H2,1-4H3,(H2,30,31)/t17-/m0/s1
InChIKeyBSRJCJVCFPYZPM-KRWDZBQOSA-N
MW543.55 g/mol
LogP3.54
Rot. Bonds8

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

5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one (PubChem CID 159054389) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one
PubChem CID159054389
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one
SMILESCCc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(C[C@@H](O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1
InChIInChI=1S/C26H28F3N7O3/c1-5-15-6-16(8-18(7-15)39-4)22-25(38)35(3)13-21(34-22)23-24(30)31-11-20(33-23)19-10-32-36(14(19)2)12-17(37)9-26(27,28)29/h6-8,10-11,13,17,37H,5,9,12H2,1-4H3,(H2,30,31)/t17-/m0/s1
InChIKeyBSRJCJVCFPYZPM-KRWDZBQOSA-N
XLogP3.54
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one (CID 159054389) is 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one is CCc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(C[C@@H](O)CC(F)(F)F)c4C)cnc3N)cn(C)c2=O)c1.
What is the InChIKey of 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one?
The InChIKey is BSRJCJVCFPYZPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-5-15-6-16(8-18(7-15)39-4)22-25(38)35(3)13-21(34-22)23-24(30)31-11-20(33-23)19-10-32-36(14(19)2)12-17(37)9-26(27,28)29/h6-8,10-11,13,17,37H,5,9,12H2,1-4H3,(H2,30,31)/t17-/m0/s1.
What are the key properties of 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one?
5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one has a molecular weight of 543.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-[5-methyl-1-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]pyrazin-2-yl]-3-(3-ethyl-5-methoxyphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 159054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).