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

C25H17F2N7O — CID 146307074

IUPAC3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCc1cnccc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C25H17F2N7O/c1-13-12-30-9-8-16(13)21-20(15-5-2-4-14(10-15)11-28)31-23(29)25-32-24(33-34(21)25)22(35)19-17(26)6-3-7-18(19)27/h2-10,12,22,35H,1H3,(H2,29,31)
InChIKeyTUQTWVLTJJRMKG-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.98
Rot. Bonds4

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

3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307074) has the molecular formula C25H17F2N7O and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307074
Molecular FormulaC25H17F2N7O
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Name3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCc1cnccc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(O)c3c(F)cccc3F)nn12
InChIInChI=1S/C25H17F2N7O/c1-13-12-30-9-8-16(13)21-20(15-5-2-4-14(10-15)11-28)31-23(29)25-32-24(33-34(21)25)22(35)19-17(26)6-3-7-18(19)27/h2-10,12,22,35H,1H3,(H2,29,31)
InChIKeyTUQTWVLTJJRMKG-UHFFFAOYSA-N
XLogP3.98
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307074) is 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[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-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is Cc1cnccc1-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-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is TUQTWVLTJJRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N7O/c1-13-12-30-9-8-16(13)21-20(15-5-2-4-14(10-15)11-28)31-23(29)25-32-24(33-34(21)25)22(35)19-17(26)6-3-7-18(19)27/h2-10,12,22,35H,1H3,(H2,29,31).
What are the key properties of 3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-5-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 469.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 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-(3-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).