2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol

C19H18BrFN4O — CID 151764309

IUPAC2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol
SMILESOC(CC1=CCN(c2ncnn3cc(Br)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H18BrFN4O/c20-15-10-17-19(22-12-23-25(17)11-15)24-7-5-13(6-8-24)9-18(26)14-1-3-16(21)4-2-14/h1-5,10-12,18,26H,6-9H2
InChIKeyRRFUAKSXPHPZLD-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.89
Rot. Bonds4

About 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol

2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 151764309) has the molecular formula C19H18BrFN4O and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol
PubChem CID151764309
Molecular FormulaC19H18BrFN4O
Molecular Weight417.28 g/mol
Exact Mass416.06
IUPAC Name2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol
SMILESOC(CC1=CCN(c2ncnn3cc(Br)cc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H18BrFN4O/c20-15-10-17-19(22-12-23-25(17)11-15)24-7-5-13(6-8-24)9-18(26)14-1-3-16(21)4-2-14/h1-5,10-12,18,26H,6-9H2
InChIKeyRRFUAKSXPHPZLD-UHFFFAOYSA-N
XLogP3.89
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
[4-(6-Phenylimidazo [1,2-b]pyridazin-3-yl)phenyl] methanol
CID 126672911
[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
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
[3-[4-Amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanol
CID 155534735
(2-(Imidazo[1,2-b]pyridazin-3-yl)phenyl)methanol
CID 49790546
[4-[6-[(4-Fluorophenyl) methylamino] imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 58857808
[4-[3-[3-(Hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-6-yl]phenyl] methanol
CID 126672786
[4-[6-(3-Fluorophenyl) imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 126672864
[3-(6-Phenylimidazo [1,2-b]pyridazin-3-yl)phenyl] methanol
CID 126672925
1-[[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidin-3-ol
CID 71187132

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol (CID 151764309) is 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol is OC(CC1=CCN(c2ncnn3cc(Br)cc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is RRFUAKSXPHPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O/c20-15-10-17-19(22-12-23-25(17)11-15)24-7-5-13(6-8-24)9-18(26)14-1-3-16(21)4-2-14/h1-5,10-12,18,26H,6-9H2.
What are the key properties of 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol?
2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 417.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 151764309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).