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

C17H18FN3O2 — CID 4640398

IUPACmethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)13-5-4-8-19-16(13)21-11-9-20(10-12-21)15-7-3-2-6-14(15)18/h2-8H,9-12H2,1H3
InChIKeyMLTJDPMMPHYDCK-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.33
Rot. Bonds3

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

methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 4640398) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID4640398
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Namemethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)13-5-4-8-19-16(13)21-11-9-20(10-12-21)15-7-3-2-6-14(15)18/h2-8H,9-12H2,1H3
InChIKeyMLTJDPMMPHYDCK-UHFFFAOYSA-N
XLogP2.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Morniflumate
CID 72106
Methyl 6-aminonicotinate
CID 737487
Methyl 2-aminopyridine-3-carboxylate
CID 351633
FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
6-(Phenylamino)nicotinic acid
CID 2771812
Ethyl 2-aminopyridine-3-carboxylate
CID 12433260
[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-(cyclohexylcarbamothioylamino)pyridine-3-carboxylate
CID 4080547
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate (CID 4640398) is methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is MLTJDPMMPHYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-23-17(22)13-5-4-8-19-16(13)21-11-9-20(10-12-21)15-7-3-2-6-14(15)18/h2-8H,9-12H2,1H3.
What are the key properties of methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 4640398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).