7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one

C27H24FN7O3 — CID 121435321

IUPAC7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1
InChIInChI=1S/C27H24FN7O3/c28-21-6-2-19(3-7-21)24-29-16-23-26(37)33(18-31-35(23)24)17-27(38)10-14-32(15-11-27)25(36)20-4-8-22(9-5-20)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2
InChIKeyVIAYMRXEFZIQAJ-UHFFFAOYSA-N
MW513.53 g/mol
LogP2.55
Rot. Bonds5

About 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one

7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 121435321) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID121435321
Molecular FormulaC27H24FN7O3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1
InChIInChI=1S/C27H24FN7O3/c28-21-6-2-19(3-7-21)24-29-16-23-26(37)33(18-31-35(23)24)17-27(38)10-14-32(15-11-27)25(36)20-4-8-22(9-5-20)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2
InChIKeyVIAYMRXEFZIQAJ-UHFFFAOYSA-N
XLogP2.55
TPSA110.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one (CID 121435321) is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one is O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1.
What is the InChIKey of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is VIAYMRXEFZIQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-21-6-2-19(3-7-21)24-29-16-23-26(37)33(18-31-35(23)24)17-27(38)10-14-32(15-11-27)25(36)20-4-8-22(9-5-20)34-13-1-12-30-34/h1-9,12-13,16,18,38H,10-11,14-15,17H2.
What are the key properties of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one?
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 513.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).