3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

C25H26FN5O3 — CID 169489879

IUPAC3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2ncc3n2NCN(CC2(O)CCN(C(=O)c4ccc(F)cc4)CC2)C3=O)cc1
InChIInChI=1S/C25H26FN5O3/c1-17-2-4-18(5-3-17)22-27-14-21-24(33)30(16-28-31(21)22)15-25(34)10-12-29(13-11-25)23(32)19-6-8-20(26)9-7-19/h2-9,14,28,34H,10-13,15-16H2,1H3
InChIKeyBJLGFTDOAUNMGS-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.62
Rot. Bonds4

About 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 169489879) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID169489879
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2ncc3n2NCN(CC2(O)CCN(C(=O)c4ccc(F)cc4)CC2)C3=O)cc1
InChIInChI=1S/C25H26FN5O3/c1-17-2-4-18(5-3-17)22-27-14-21-24(33)30(16-28-31(21)22)15-25(34)10-12-29(13-11-25)23(32)19-6-8-20(26)9-7-19/h2-9,14,28,34H,10-13,15-16H2,1H3
InChIKeyBJLGFTDOAUNMGS-UHFFFAOYSA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-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-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155286727
3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286745
3-amino-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286817
3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286830
3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286835
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155286892
3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307166
3-amino-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155307316
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307471
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155307487
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazole-4-carboxamide
CID 155307524
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[[4-(4-fluorophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307525

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (CID 169489879) is 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2ncc3n2NCN(CC2(O)CCN(C(=O)c4ccc(F)cc4)CC2)C3=O)cc1.
What is the InChIKey of 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BJLGFTDOAUNMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-17-2-4-18(5-3-17)22-27-14-21-24(33)30(16-28-31(21)22)15-25(34)10-12-29(13-11-25)23(32)19-6-8-20(26)9-7-19/h2-9,14,28,34H,10-13,15-16H2,1H3.
What are the key properties of 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 463.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methylphenyl)-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).