[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate

C21H15FN4O3 — CID 139073161

IUPAC[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1cccnc1
InChIInChI=1S/C21H15FN4O3/c22-16-8-2-1-7-15(16)20(27)19(29-21(28)14-6-5-11-23-12-14)13-26-18-10-4-3-9-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1
InChIKeyNSDUTPSAOXOWRP-LJQANCHMSA-N
MW390.37 g/mol
LogP3.07
Rot. Bonds6

About [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate

[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate (PubChem CID 139073161) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate
PubChem CID139073161
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1cccnc1
InChIInChI=1S/C21H15FN4O3/c22-16-8-2-1-7-15(16)20(27)19(29-21(28)14-6-5-11-23-12-14)13-26-18-10-4-3-9-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1
InChIKeyNSDUTPSAOXOWRP-LJQANCHMSA-N
XLogP3.07
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

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ethyl 4-[4-(3-pyridinylcarbonyl)-1H-1,2,3-triazol-1-yl]benzenecarboxylate
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[2-(1-Ethyl-2-phenylindol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
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(1-Benzyltriazol-4-yl)methyl 2-methyl-4-phenylquinoline-3-carboxylate
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[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958153
[1-(3-Fluoro-4-methylphenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958446
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
[1-(4-Fluorophenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145952236
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl pyridine-3-carboxylate
CID 156012088
[1-[[4-(Trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate (CID 139073161) is [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate is O=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1cccnc1.
What is the InChIKey of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
The InChIKey is NSDUTPSAOXOWRP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H15FN4O3/c22-16-8-2-1-7-15(16)20(27)19(29-21(28)14-6-5-11-23-12-14)13-26-18-10-4-3-9-17(18)24-25-26/h1-12,19H,13H2/t19-/m1/s1.
What are the key properties of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate?
[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 139073161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).