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

C21H27FN4O2 — CID 178150528

IUPAC5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(C(CN2CCN[C@H](C)C2)Nc2cnc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-13-4-5-16(9-18(13)22)19(12-26-7-6-23-15(3)11-26)25-17-8-14(2)20(21(27)28)24-10-17/h4-5,8-10,15,19,23,25H,6-7,11-12H2,1-3H3,(H,27,28)/t15-,19?/m1/s1
InChIKeyZDLQRRGVXAGGHD-NYRJJRHWSA-N
MW386.47 g/mol
LogP2.98
Rot. Bonds6

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

5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid (PubChem CID 178150528) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
PubChem CID178150528
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(C(CN2CCN[C@H](C)C2)Nc2cnc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C21H27FN4O2/c1-13-4-5-16(9-18(13)22)19(12-26-7-6-23-15(3)11-26)25-17-8-14(2)20(21(27)28)24-10-17/h4-5,8-10,15,19,23,25H,6-7,11-12H2,1-3H3,(H,27,28)/t15-,19?/m1/s1
InChIKeyZDLQRRGVXAGGHD-NYRJJRHWSA-N
XLogP2.98
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150422
6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
CID 178150810
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-2-propan-2-ylbenzoic acid
CID 178149929
5-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-sulfonamide
CID 178151259
5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid
CID 178150634
5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
CID 178149646
4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
CID 178149602
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
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149548
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
6-fluoro-3-methyl-5-[(3R)-3-methylpiperazin-1-yl]pyridine-2-carboxylic acid
CID 171486287
N-(4-fluorophenyl)-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975542

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid (CID 178150528) is 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid is Cc1ccc(C(CN2CCN[C@H](C)C2)Nc2cnc(C(=O)O)c(C)c2)cc1F.
What is the InChIKey of 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The InChIKey is ZDLQRRGVXAGGHD-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-13-4-5-16(9-18(13)22)19(12-26-7-6-23-15(3)11-26)25-17-8-14(2)20(21(27)28)24-10-17/h4-5,8-10,15,19,23,25H,6-7,11-12H2,1-3H3,(H,27,28)/t15-,19?/m1/s1.
What are the key properties of 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid?
5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178150528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).