3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

C27H20F2N10 — CID 146307057

IUPAC3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCn1cc(Cn2cc(-c3cccc(F)c3Cc3nc4c(N)nc(-c5cccc(C#N)c5F)cn4n3)cn2)cn1
InChIInChI=1S/C27H20F2N10/c1-37-12-16(10-32-37)13-38-14-18(11-33-38)19-5-3-7-22(28)21(19)8-24-35-27-26(31)34-23(15-39(27)36-24)20-6-2-4-17(9-30)25(20)29/h2-7,10-12,14-15H,8,13H2,1H3,(H2,31,34)
InChIKeyQJCWVQAJEAXNQU-UHFFFAOYSA-N
MW522.52 g/mol
LogP3.76
Rot. Bonds6

About 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146307057) has the molecular formula C27H20F2N10 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
PubChem CID146307057
Molecular FormulaC27H20F2N10
Molecular Weight522.52 g/mol
Exact Mass522.18
IUPAC Name3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCn1cc(Cn2cc(-c3cccc(F)c3Cc3nc4c(N)nc(-c5cccc(C#N)c5F)cn4n3)cn2)cn1
InChIInChI=1S/C27H20F2N10/c1-37-12-16(10-32-37)13-38-14-18(11-33-38)19-5-3-7-22(28)21(19)8-24-35-27-26(31)34-23(15-39(27)36-24)20-6-2-4-17(9-30)25(20)29/h2-7,10-12,14-15H,8,13H2,1H3,(H2,31,34)
InChIKeyQJCWVQAJEAXNQU-UHFFFAOYSA-N
XLogP3.76
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146307057) is 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is Cn1cc(Cn2cc(-c3cccc(F)c3Cc3nc4c(N)nc(-c5cccc(C#N)c5F)cn4n3)cn2)cn1.
What is the InChIKey of 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The InChIKey is QJCWVQAJEAXNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N10/c1-37-12-16(10-32-37)13-38-14-18(11-33-38)19-5-3-7-22(28)21(19)8-24-35-27-26(31)34-23(15-39(27)36-24)20-6-2-4-17(9-30)25(20)29/h2-7,10-12,14-15H,8,13H2,1H3,(H2,31,34).
What are the key properties of 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 522.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[[2-fluoro-6-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146307057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).