[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C24H22F2N4O3 — CID 46829171

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C24H22F2N4O3/c25-18-7-1-3-9-20(18)28-23-17(6-5-11-27-23)24(32)33-16-22(31)30-14-12-29(13-15-30)21-10-4-2-8-19(21)26/h1-11H,12-16H2,(H,27,28)
InChIKeyMEPDDZOTXKSJEJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.61
Rot. Bonds6

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 46829171) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID46829171
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C24H22F2N4O3/c25-18-7-1-3-9-20(18)28-23-17(6-5-11-27-23)24(32)33-16-22(31)30-14-12-29(13-15-30)21-10-4-2-8-19(21)26/h1-11H,12-16H2,(H,27,28)
InChIKeyMEPDDZOTXKSJEJ-UHFFFAOYSA-N
XLogP3.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Morniflumate
CID 72106
FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
(Cycloheptylcarbamoyl)methyl 2-aminopyridine-3-carboxylate
CID 8147464
[2-(Carbamoylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2531853
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544910
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 46829171) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1cccnc1Nc1ccccc1F.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is MEPDDZOTXKSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c25-18-7-1-3-9-20(18)28-23-17(6-5-11-27-23)24(32)33-16-22(31)30-14-12-29(13-15-30)21-10-4-2-8-19(21)26/h1-11H,12-16H2,(H,27,28).
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 46829171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).