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

C21H21F3N6O — CID 44622580

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COC(C)C)cc23)n[nH]1
InChIInChI=1S/C21H21F3N6O/c1-12(2)31-11-14-9-17-19(25-18-8-13(3)27-28-18)26-20(29-30(17)10-14)21(23,24)15-4-6-16(22)7-5-15/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyGEPSKBGZYYATGF-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.71
Rot. Bonds7

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

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 44622580) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)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)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID44622580
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COC(C)C)cc23)n[nH]1
InChIInChI=1S/C21H21F3N6O/c1-12(2)31-11-14-9-17-19(25-18-8-13(3)27-28-18)26-20(29-30(17)10-14)21(23,24)15-4-6-16(22)7-5-15/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyGEPSKBGZYYATGF-UHFFFAOYSA-N
XLogP4.71
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-6-(propan-2-yloxymethyl)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)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 44622580) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)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)-6-(propan-2-yloxymethyl)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)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COC(C)C)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GEPSKBGZYYATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12(2)31-11-14-9-17-19(25-18-8-13(3)27-28-18)26-20(29-30(17)10-14)21(23,24)15-4-6-16(22)7-5-15/h4-10,12H,11H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 430.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(propan-2-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 44622580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).