methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C20H23FN4O3 — CID 140894384

IUPACmethyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2F)nc1
InChIInChI=1S/C20H23FN4O3/c1-23-9-11-24(12-10-23)20(27)25(18-6-4-3-5-17(18)21)14-16-8-7-15(13-22-16)19(26)28-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKMIBWZQYPDGEEY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.38
Rot. Bonds4

About methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 140894384) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID140894384
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Namemethyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2F)nc1
InChIInChI=1S/C20H23FN4O3/c1-23-9-11-24(12-10-23)20(27)25(18-6-4-3-5-17(18)21)14-16-8-7-15(13-22-16)19(26)28-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKMIBWZQYPDGEEY-UHFFFAOYSA-N
XLogP2.38
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-4-methylpiperazine-1-carboxamide
CID 140894118
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894509
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686
6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
CID 134584721
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoroanilino)methyl]-3-fluorobenzoate
CID 159182474
tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160599018

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 140894384) is methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccccc2F)nc1.
What is the InChIKey of methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is KMIBWZQYPDGEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-23-9-11-24(12-10-23)20(27)25(18-6-4-3-5-17(18)21)14-16-8-7-15(13-22-16)19(26)28-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).