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

C17H13F3N6O — CID 58494437

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(O)cc23)n[nH]1
InChIInChI=1S/C17H13F3N6O/c1-9-6-14(24-23-9)21-15-13-7-12(27)8-26(13)25-16(22-15)17(19,20)10-2-4-11(18)5-3-10/h2-8,27H,1H3,(H2,21,22,23,24,25)
InChIKeyOFJGWUMZRIHHLH-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.49
Rot. Bonds4

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

2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol (PubChem CID 58494437) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol
PubChem CID58494437
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(O)cc23)n[nH]1
InChIInChI=1S/C17H13F3N6O/c1-9-6-14(24-23-9)21-15-13-7-12(27)8-26(13)25-16(22-15)17(19,20)10-2-4-11(18)5-3-10/h2-8,27H,1H3,(H2,21,22,23,24,25)
InChIKeyOFJGWUMZRIHHLH-UHFFFAOYSA-N
XLogP3.49
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol (CID 58494437) is 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(O)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol?
The InChIKey is OFJGWUMZRIHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c1-9-6-14(24-23-9)21-15-13-7-12(27)8-26(13)25-16(22-15)17(19,20)10-2-4-11(18)5-3-10/h2-8,27H,1H3,(H2,21,22,23,24,25).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol?
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol has a molecular weight of 374.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-ol is sourced from PubChem (CID 58494437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).