2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C17H13F3N6 — CID 44622343

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C17H13F3N6/c1-10-9-14(24-23-10)21-15-13-3-2-8-26(13)25-16(22-15)17(19,20)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,21,22,23,24,25)
InChIKeyVIAKAVVTAPHWDN-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.78
Rot. Bonds4

About 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 44622343) has the molecular formula C17H13F3N6 and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID44622343
Molecular FormulaC17H13F3N6
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C17H13F3N6/c1-10-9-14(24-23-10)21-15-13-3-2-8-26(13)25-16(22-15)17(19,20)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,21,22,23,24,25)
InChIKeyVIAKAVVTAPHWDN-UHFFFAOYSA-N
XLogP3.78
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 44622343) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VIAKAVVTAPHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6/c1-10-9-14(24-23-10)21-15-13-3-2-8-26(13)25-16(22-15)17(19,20)11-4-6-12(18)7-5-11/h2-9H,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 358.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 44622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).