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

C19H17FN6OS — CID 45107764

IUPAC2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C3(c4ccc(F)cc4)OCCS3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H17FN6OS/c1-12-11-16(24-23-12)21-17-15-3-2-8-26(15)25-18(22-17)19(27-9-10-28-19)13-4-6-14(20)7-5-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyRZOAAHXLLNHJIV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds4

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

2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45107764) has the molecular formula C19H17FN6OS and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45107764
Molecular FormulaC19H17FN6OS
Molecular Weight396.45 g/mol
Exact Mass396.12
IUPAC Name2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C3(c4ccc(F)cc4)OCCS3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H17FN6OS/c1-12-11-16(24-23-12)21-17-15-3-2-8-26(15)25-18(22-17)19(27-9-10-28-19)13-4-6-14(20)7-5-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23,24,25)
InChIKeyRZOAAHXLLNHJIV-UHFFFAOYSA-N
XLogP3.61
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45107764) is 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C3(c4ccc(F)cc4)OCCS3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RZOAAHXLLNHJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6OS/c1-12-11-16(24-23-12)21-17-15-3-2-8-26(15)25-18(22-17)19(27-9-10-28-19)13-4-6-14(20)7-5-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 396.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-oxathiolan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).