methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

C19H22ClFN4O3 — CID 134584269

IUPACmethyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl
InChIInChI=1S/C19H21FN4O3.ClH/c1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h2-7,12,21H,8-11,13H2,1H3;1H
InChIKeyYRPNBFAVNWYWIH-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.46
Rot. Bonds4

About methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride

methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 134584269) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
PubChem CID134584269
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC Namemethyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl
InChIInChI=1S/C19H21FN4O3.ClH/c1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h2-7,12,21H,8-11,13H2,1H3;1H
InChIKeyYRPNBFAVNWYWIH-UHFFFAOYSA-N
XLogP2.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride (CID 134584269) is methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1ccc(CN(C(=O)N2CCNCC2)c2ccc(F)cc2)nc1.Cl.
What is the InChIKey of methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is YRPNBFAVNWYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.ClH/c1-27-18(25)14-2-5-16(22-12-14)13-24(17-6-3-15(20)4-7-17)19(26)23-10-8-21-9-11-23;/h2-7,12,21H,8-11,13H2,1H3;1H.
What are the key properties of methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 408.86 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 134584269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).