2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid

C20H23ClFN3O3 — CID 177333509

IUPAC2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]([C@H](C)Oc2nc(Cl)c(F)cc2C(=O)O)N1
InChIInChI=1S/C20H23ClFN3O3/c1-12-9-25(10-14-6-4-3-5-7-14)11-17(23-12)13(2)28-19-15(20(26)27)8-16(22)18(21)24-19/h3-8,12-13,17,23H,9-11H2,1-2H3,(H,26,27)/t12-,13+,17+/m1/s1
InChIKeyQCWAMEYIJMWVAH-IGCXYCKISA-N
MW407.87 g/mol
LogP3.20
Rot. Bonds6

About 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid

2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid (PubChem CID 177333509) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid
PubChem CID177333509
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]([C@H](C)Oc2nc(Cl)c(F)cc2C(=O)O)N1
InChIInChI=1S/C20H23ClFN3O3/c1-12-9-25(10-14-6-4-3-5-7-14)11-17(23-12)13(2)28-19-15(20(26)27)8-16(22)18(21)24-19/h3-8,12-13,17,23H,9-11H2,1-2H3,(H,26,27)/t12-,13+,17+/m1/s1
InChIKeyQCWAMEYIJMWVAH-IGCXYCKISA-N
XLogP3.20
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
CID 141484896
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine
CID 174833996
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759
2-[(1-benzylpiperidin-4-yl)amino]-6-chloro-N-(3-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 71495154
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate
CID 23024318
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
1-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]ethanone
CID 67364873
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923924
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(1S)-1-[(2S)-4-benzylpiperazin-2-yl]ethanol
CID 92978714

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid (CID 177333509) is 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid is C[C@@H]1CN(Cc2ccccc2)C[C@@H]([C@H](C)Oc2nc(Cl)c(F)cc2C(=O)O)N1.
What is the InChIKey of 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid?
The InChIKey is QCWAMEYIJMWVAH-IGCXYCKISA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-12-9-25(10-14-6-4-3-5-7-14)11-17(23-12)13(2)28-19-15(20(26)27)8-16(22)18(21)24-19/h3-8,12-13,17,23H,9-11H2,1-2H3,(H,26,27)/t12-,13+,17+/m1/s1.
What are the key properties of 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid?
2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid has a molecular weight of 407.87 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 177333509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).