5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide

C22H22FN7O — CID 130363326

IUPAC5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C22H22FN7O/c23-17-7-6-13(10-15(17)22(25)31)19-11-16(20-21(24)26-12-28-30(19)20)18-8-9-27-29(18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,25,31)(H2,24,26,28)
InChIKeyAPPWEVYLYRMDII-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.59
Rot. Bonds4

About 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide

5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide (PubChem CID 130363326) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide
PubChem CID130363326
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)ccc1F
InChIInChI=1S/C22H22FN7O/c23-17-7-6-13(10-15(17)22(25)31)19-11-16(20-21(24)26-12-28-30(19)20)18-8-9-27-29(18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,25,31)(H2,24,26,28)
InChIKeyAPPWEVYLYRMDII-UHFFFAOYSA-N
XLogP3.59
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide (CID 130363326) is 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)ccc1F.
What is the InChIKey of 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide?
The InChIKey is APPWEVYLYRMDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-17-7-6-13(10-15(17)22(25)31)19-11-16(20-21(24)26-12-28-30(19)20)18-8-9-27-29(18)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H2,25,31)(H2,24,26,28).
What are the key properties of 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide?
5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide has a molecular weight of 419.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzamide is sourced from PubChem (CID 130363326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).