[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol

C16H16F2N4O — CID 71187386

IUPAC[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
SMILESCC(C)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C16H16F2N4O/c1-8(2)14-5-10(15-16(19)20-7-21-22(14)15)9-3-12(17)11(6-23)13(18)4-9/h3-5,7-8,23H,6H2,1-2H3,(H2,19,20,21)
InChIKeySOZVUFDUUVJPDR-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.87
Rot. Bonds3

About [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol

[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol (PubChem CID 71187386) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
PubChem CID71187386
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol
SMILESCC(C)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C16H16F2N4O/c1-8(2)14-5-10(15-16(19)20-7-21-22(14)15)9-3-12(17)11(6-23)13(18)4-9/h3-5,7-8,23H,6H2,1-2H3,(H2,19,20,21)
InChIKeySOZVUFDUUVJPDR-UHFFFAOYSA-N
XLogP2.87
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol?
The IUPAC name of [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol (CID 71187386) is [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol.
What is the SMILES notation for [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol?
The canonical SMILES for [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol is CC(C)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12.
What is the InChIKey of [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol?
The InChIKey is SOZVUFDUUVJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c1-8(2)14-5-10(15-16(19)20-7-21-22(14)15)9-3-12(17)11(6-23)13(18)4-9/h3-5,7-8,23H,6H2,1-2H3,(H2,19,20,21).
What are the key properties of [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol?
[4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol has a molecular weight of 318.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2,6-difluorophenyl]methanol is sourced from PubChem (CID 71187386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).