2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile

C21H17N9 — CID 137394471

IUPAC2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCn1ccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C21H17N9/c1-29-9-8-17(28-29)21-20(15-6-7-19-24-13-25-30(19)12-15)26-18(27-21)11-23-16-5-3-2-4-14(16)10-22/h2-9,12-13,23H,11H2,1H3,(H,26,27)
InChIKeyFVPUMLHITNJYAQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.00
Rot. Bonds5

About 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile

2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 137394471) has the molecular formula C21H17N9 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID137394471
Molecular FormulaC21H17N9
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCn1ccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C21H17N9/c1-29-9-8-17(28-29)21-20(15-6-7-19-24-13-25-30(19)12-15)26-18(27-21)11-23-16-5-3-2-4-14(16)10-22/h2-9,12-13,23H,11H2,1H3,(H,26,27)
InChIKeyFVPUMLHITNJYAQ-UHFFFAOYSA-N
XLogP3.00
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile (CID 137394471) is 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile is Cn1ccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is FVPUMLHITNJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9/c1-29-9-8-17(28-29)21-20(15-6-7-19-24-13-25-30(19)12-15)26-18(27-21)11-23-16-5-3-2-4-14(16)10-22/h2-9,12-13,23H,11H2,1H3,(H,26,27).
What are the key properties of 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile?
2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 395.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 137394471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).