2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile

C26H23N7O — CID 53339675

IUPAC2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile
SMILESCOc1cc(Nc2nc3c(-c4ccc(CC#N)cc4)cc(C)cn3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23N7O/c1-17-12-22(20-6-4-19(5-7-20)10-11-27)25-30-26(31-33(25)14-17)29-21-8-9-23(24(13-21)34-3)32-15-18(2)28-16-32/h4-9,12-16H,10H2,1-3H3,(H,29,31)
InChIKeyKIXQNNMDAUPJCL-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile

2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile (PubChem CID 53339675) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile
PubChem CID53339675
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile
SMILESCOc1cc(Nc2nc3c(-c4ccc(CC#N)cc4)cc(C)cn3n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H23N7O/c1-17-12-22(20-6-4-19(5-7-20)10-11-27)25-30-26(31-33(25)14-17)29-21-8-9-23(24(13-21)34-3)32-15-18(2)28-16-32/h4-9,12-16H,10H2,1-3H3,(H,29,31)
InChIKeyKIXQNNMDAUPJCL-UHFFFAOYSA-N
XLogP5.02
TPSA93.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile (CID 53339675) is 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile is COc1cc(Nc2nc3c(-c4ccc(CC#N)cc4)cc(C)cn3n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile?
The InChIKey is KIXQNNMDAUPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c1-17-12-22(20-6-4-19(5-7-20)10-11-27)25-30-26(31-33(25)14-17)29-21-8-9-23(24(13-21)34-3)32-15-18(2)28-16-32/h4-9,12-16H,10H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile?
2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile has a molecular weight of 449.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]acetonitrile is sourced from PubChem (CID 53339675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).