3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C26H27FN4O3 — CID 169489893

IUPAC3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)ccc1F
InChIInChI=1S/C26H27FN4O3/c1-18-14-20(7-8-22(18)27)19-4-2-5-21(15-19)24(32)29-12-9-26(34,10-13-29)16-30-17-28-31-11-3-6-23(31)25(30)33/h2-8,11,14-15,28,34H,9-10,12-13,16-17H2,1H3
InChIKeyLRBZIOIVAVVMQL-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.23
Rot. Bonds4

About 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489893) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489893
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)ccc1F
InChIInChI=1S/C26H27FN4O3/c1-18-14-20(7-8-22(18)27)19-4-2-5-21(15-19)24(32)29-12-9-26(34,10-13-29)16-30-17-28-31-11-3-6-23(31)25(30)33/h2-8,11,14-15,28,34H,9-10,12-13,16-17H2,1H3
InChIKeyLRBZIOIVAVVMQL-UHFFFAOYSA-N
XLogP3.23
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
3-((1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl)methyl)-7-p-tolylimidazo[1,5-f][1,2,4]triazin-4 (3H)-one
CID 169489879
3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914
3-((4-hydroxy-1-(4-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoyl)piperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489951
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-(4-Benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435270
N-(4'-(4-hydroxy-4-((4-oxopyrrolo[2,1-f][1,2,4]triazin-3 (4H)-yl)methyl)piperidine-1-carbonyl)-[1, 1'-biphenyl]-2-yl)methacrylamide
CID 121435271
4-[3-[4-Hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
CID 121435273
3-[[4-Hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435281
3-[[4-Hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435282

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489893) is 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)ccc1F.
What is the InChIKey of 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LRBZIOIVAVVMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-18-14-20(7-8-22(18)27)19-4-2-5-21(15-19)24(32)29-12-9-26(34,10-13-29)16-30-17-28-31-11-3-6-23(31)25(30)33/h2-8,11,14-15,28,34H,9-10,12-13,16-17H2,1H3.
What are the key properties of 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 462.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-fluoro-3-methylphenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).