1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol

C18H19F2N5O2 — CID 71187547

IUPAC1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol
SMILESNc1ncnn2c(CN3CCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O2/c19-15-3-10(4-16(20)14(15)8-26)13-5-11(6-24-2-1-12(27)7-24)25-17(13)18(21)22-9-23-25/h3-5,9,12,26-27H,1-2,6-8H2,(H2,21,22,23)
InChIKeyBFUVVHGGORJPOX-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.32
Rot. Bonds4

About 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol

1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol (PubChem CID 71187547) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol
PubChem CID71187547
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol
SMILESNc1ncnn2c(CN3CCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O2/c19-15-3-10(4-16(20)14(15)8-26)13-5-11(6-24-2-1-12(27)7-24)25-17(13)18(21)22-9-23-25/h3-5,9,12,26-27H,1-2,6-8H2,(H2,21,22,23)
InChIKeyBFUVVHGGORJPOX-UHFFFAOYSA-N
XLogP1.32
TPSA99.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
US10214537, Example 625
CID 130363056
[4-[6-(4-Fluorophenyl) imidazo[1,2-3]pyridazin-3-yl]phenyl] methanol
CID 135316116
4-[4-Amino-5-[4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butan-1-ol
CID 71187424
(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
CID 118032948
(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
CID 118032951
US10214537, Example 817
CID 130363404
[4-[4-(Pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]methanol
CID 118711860
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
[4-[4-Amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanol
CID 155527495
(S)-2-(3-(4-(hydroxymethyl)phenyl)imidazo[1,2-b]pyridazin-6-ylamino)-3-methylbutan-1-ol
CID 44580312
[4-[6-[(4-Fluorophenyl) methylamino] imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 58857808

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol (CID 71187547) is 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol is Nc1ncnn2c(CN3CCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BFUVVHGGORJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c19-15-3-10(4-16(20)14(15)8-26)13-5-11(6-24-2-1-12(27)7-24)25-17(13)18(21)22-9-23-25/h3-5,9,12,26-27H,1-2,6-8H2,(H2,21,22,23).
What are the key properties of 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol?
1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol has a molecular weight of 375.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 71187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).