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

C19H21FN4O3 — CID 134584721

IUPAC6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(F)c2)CC1
InChIInChI=1S/C19H21FN4O3/c1-22-7-9-23(10-8-22)19(27)24(17-4-2-3-15(20)11-17)13-16-6-5-14(12-21-16)18(25)26/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyBLDYFMZQLAITCE-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.29
Rot. Bonds4

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

6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid (PubChem CID 134584721) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
PubChem CID134584721
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(F)c2)CC1
InChIInChI=1S/C19H21FN4O3/c1-22-7-9-23(10-8-22)19(27)24(17-4-2-3-15(20)11-17)13-16-6-5-14(12-21-16)18(25)26/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyBLDYFMZQLAITCE-UHFFFAOYSA-N
XLogP2.29
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894509
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 158063713
4-methyl-N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-carboxamide
CID 162598387
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
N-(2-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-4-methylpiperazine-1-carboxamide
CID 140894118
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 140894985
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
N-(3-chlorophenyl)-N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 140894876
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544485
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid (CID 134584721) is 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid is CN1CCN(C(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(F)c2)CC1.
What is the InChIKey of 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid?
The InChIKey is BLDYFMZQLAITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-22-7-9-23(10-8-22)19(27)24(17-4-2-3-15(20)11-17)13-16-6-5-14(12-21-16)18(25)26/h2-6,11-12H,7-10,13H2,1H3,(H,25,26).
What are the key properties of 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid?
6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134584721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).