[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol

C18H15F2N5O — CID 58494353

IUPAC[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol
SMILESCC1=CC(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(F)cc23)=NC1
InChIInChI=1S/C18H15F2N5O/c1-10-6-15(21-8-10)22-17-14-7-13(20)9-25(14)24-18(23-17)16(26)11-2-4-12(19)5-3-11/h2-7,9,16,26H,8H2,1H3,(H,21,22,23,24)
InChIKeyJGNNDKFRKWBMEN-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.86
Rot. Bonds3

About [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol

[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol (PubChem CID 58494353) has the molecular formula C18H15F2N5O and a molecular weight of 355.35 g/mol. Its IUPAC name is [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol
PubChem CID58494353
Molecular FormulaC18H15F2N5O
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol
SMILESCC1=CC(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(F)cc23)=NC1
InChIInChI=1S/C18H15F2N5O/c1-10-6-15(21-8-10)22-17-14-7-13(20)9-25(14)24-18(23-17)16(26)11-2-4-12(19)5-3-11/h2-7,9,16,26H,8H2,1H3,(H,21,22,23,24)
InChIKeyJGNNDKFRKWBMEN-UHFFFAOYSA-N
XLogP2.86
TPSA74.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol?
The IUPAC name of [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol (CID 58494353) is [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol is CC1=CC(Nc2nc(C(O)c3ccc(F)cc3)nn3cc(F)cc23)=NC1.
What is the InChIKey of [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol?
The InChIKey is JGNNDKFRKWBMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O/c1-10-6-15(21-8-10)22-17-14-7-13(20)9-25(14)24-18(23-17)16(26)11-2-4-12(19)5-3-11/h2-7,9,16,26H,8H2,1H3,(H,21,22,23,24).
What are the key properties of [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol?
[6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol has a molecular weight of 355.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[(3-methyl-2H-pyrrol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 58494353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).