5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid

C21H26FN3O3 — CID 178150422

IUPAC5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc([C@@H](CN2CCN[C@H](C)C2)Oc2cnc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H26FN3O3/c1-13-4-5-16(9-18(13)22)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(21(26)27)24-10-17/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H,26,27)/t15-,19-/m1/s1
InChIKeyGXURPXXUHPMWAF-DNVCBOLYSA-N
MW387.46 g/mol
LogP2.95
Rot. Bonds6

About 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid

5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid (PubChem CID 178150422) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
PubChem CID178150422
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc([C@@H](CN2CCN[C@H](C)C2)Oc2cnc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H26FN3O3/c1-13-4-5-16(9-18(13)22)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(21(26)27)24-10-17/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H,26,27)/t15-,19-/m1/s1
InChIKeyGXURPXXUHPMWAF-DNVCBOLYSA-N
XLogP2.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
CID 178151259
5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
CID 178150528
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid
CID 178149929
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide
CID 178151138
5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
CID 178150860
6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
CID 178150810
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium
CID 178150655
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150289

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid (CID 178150422) is 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid is Cc1ccc([C@@H](CN2CCN[C@H](C)C2)Oc2cnc(C(=O)O)c(C)c2)cc1F.
What is the InChIKey of 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid?
The InChIKey is GXURPXXUHPMWAF-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-13-4-5-16(9-18(13)22)19(12-25-7-6-23-15(3)11-25)28-17-8-14(2)20(21(26)27)24-10-17/h4-5,8-10,15,19,23H,6-7,11-12H2,1-3H3,(H,26,27)/t15-,19-/m1/s1.
What are the key properties of 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid?
5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178150422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).