2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C17H12F4N6 — CID 70666215

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-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)nn3cc(F)cc23)n[nH]1
InChIInChI=1S/C17H12F4N6/c1-9-6-14(25-24-9)22-15-13-7-12(19)8-27(13)26-16(23-15)17(20,21)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyTZODFZCXEPSEGC-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.92
Rot. Bonds4

About 2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 70666215) has the molecular formula C17H12F4N6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-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]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID70666215
Molecular FormulaC17H12F4N6
Molecular Weight376.32 g/mol
Exact Mass376.11
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-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)nn3cc(F)cc23)n[nH]1
InChIInChI=1S/C17H12F4N6/c1-9-6-14(25-24-9)22-15-13-7-12(19)8-27(13)26-16(23-15)17(20,21)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,22,23,24,25,26)
InChIKeyTZODFZCXEPSEGC-UHFFFAOYSA-N
XLogP3.92
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.92
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]-6-fluoro-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]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 70666215) is 2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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)nn3cc(F)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is TZODFZCXEPSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6/c1-9-6-14(25-24-9)22-15-13-7-12(19)8-27(13)26-16(23-15)17(20,21)10-2-4-11(18)5-3-10/h2-8H,1H3,(H2,22,23,24,25,26).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 376.32 g/mol, XLogP of 3.92, 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]-6-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 70666215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).