3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C23H16F2N8O — CID 146307054

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCc1[nH]ncc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C23H16F2N8O/c1-11-14(10-28-31-11)19-18(13-5-2-4-12(8-13)9-26)29-21(27)23-30-22(32-33(19)23)20(34)17-15(24)6-3-7-16(17)25/h2-8,10,20,34H,1H3,(H2,27,29)(H,28,31)
InChIKeyFHOLLJNWHJWWTF-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.30
Rot. Bonds4

About 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307054) has the molecular formula C23H16F2N8O and a molecular weight of 458.43 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307054
Molecular FormulaC23H16F2N8O
Molecular Weight458.43 g/mol
Exact Mass458.14
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCc1[nH]ncc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C23H16F2N8O/c1-11-14(10-28-31-11)19-18(13-5-2-4-12(8-13)9-26)29-21(27)23-30-22(32-33(19)23)20(34)17-15(24)6-3-7-16(17)25/h2-8,10,20,34H,1H3,(H2,27,29)(H,28,31)
InChIKeyFHOLLJNWHJWWTF-UHFFFAOYSA-N
XLogP3.30
TPSA141.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile with MolForge

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Related Compounds

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
CID 146307143
3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307029
3-[5-amino-8-bromo-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
CID 148714565
3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307304
2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 175980755
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-[3-[(5-fluoro-2-methylphenyl)-hydroxymethyl]-4-pyridinyl]benzonitrile
CID 59205228
3-[2-fluoro-3-(2-fluorophenyl)-4-methylphenyl]benzonitrile
CID 173035593
3-(1,5-diaminoimidazol-4-yl)benzonitrile
CID 62481562
8-amino-6-(3-cyanophenyl)-3-ethyl-5-(8-fluoroquinolin-6-yl)imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 137372679
(5-amino-1H-pyrazol-4-yl)-(2,6-difluorophenyl)methanol
CID 65361938
3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
CID 139392805

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307054) is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is Cc1[nH]ncc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12.
What is the InChIKey of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is FHOLLJNWHJWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N8O/c1-11-14(10-28-31-11)19-18(13-5-2-4-12(8-13)9-26)29-21(27)23-30-22(32-33(19)23)20(34)17-15(24)6-3-7-16(17)25/h2-8,10,20,34H,1H3,(H2,27,29)(H,28,31).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 458.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(5-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).