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

C22H23FN6O2 — CID 45101416

IUPAC2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OC3CCOCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN6O2/c1-14-13-19(27-26-14)24-21-18-3-2-10-29(18)28-22(25-21)20(15-4-6-16(23)7-5-15)31-17-8-11-30-12-9-17/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyKCTNRIADWGOYIY-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.93
Rot. Bonds6

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

2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45101416) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45101416
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OC3CCOCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN6O2/c1-14-13-19(27-26-14)24-21-18-3-2-10-29(18)28-22(25-21)20(15-4-6-16(23)7-5-15)31-17-8-11-30-12-9-17/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyKCTNRIADWGOYIY-UHFFFAOYSA-N
XLogP3.93
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45101416) is 2-[(4-fluorophenyl)-(oxan-4-yloxy)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-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OC3CCOCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KCTNRIADWGOYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-14-13-19(27-26-14)24-21-18-3-2-10-29(18)28-22(25-21)20(15-4-6-16(23)7-5-15)31-17-8-11-30-12-9-17/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 422.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45101416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).