5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol

C21H16F2N4O — CID 118025733

IUPAC5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol
SMILESNc1ncnn2c(C3Cc4ccccc4C3)cc(-c3cc(O)c(F)c(F)c3)c12
InChIInChI=1S/C21H16F2N4O/c22-16-7-13(8-18(28)19(16)23)15-9-17(27-20(15)21(24)25-10-26-27)14-5-11-3-1-2-4-12(11)6-14/h1-4,7-10,14,28H,5-6H2,(H2,24,25,26)
InChIKeyQYYMLOWUJMKPJA-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.84
Rot. Bonds2

About 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol

5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol (PubChem CID 118025733) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol
PubChem CID118025733
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol
SMILESNc1ncnn2c(C3Cc4ccccc4C3)cc(-c3cc(O)c(F)c(F)c3)c12
InChIInChI=1S/C21H16F2N4O/c22-16-7-13(8-18(28)19(16)23)15-9-17(27-20(15)21(24)25-10-26-27)14-5-11-3-1-2-4-12(11)6-14/h1-4,7-10,14,28H,5-6H2,(H2,24,25,26)
InChIKeyQYYMLOWUJMKPJA-UHFFFAOYSA-N
XLogP3.84
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol?
The IUPAC name of 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol (CID 118025733) is 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol.
What is the SMILES notation for 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol?
The canonical SMILES for 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol is Nc1ncnn2c(C3Cc4ccccc4C3)cc(-c3cc(O)c(F)c(F)c3)c12.
What is the InChIKey of 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol?
The InChIKey is QYYMLOWUJMKPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c22-16-7-13(8-18(28)19(16)23)15-9-17(27-20(15)21(24)25-10-26-27)14-5-11-3-1-2-4-12(11)6-14/h1-4,7-10,14,28H,5-6H2,(H2,24,25,26).
What are the key properties of 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol?
5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol has a molecular weight of 378.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-7-(2,3-dihydro-1H-inden-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,3-difluorophenol is sourced from PubChem (CID 118025733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).