5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid

C24H31FN4O3 — CID 178150634

IUPAC5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid
SMILESC=CC(=O)N(CC)CCN(C)CC(Nc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1
InChIInChI=1S/C24H31FN4O3/c1-6-22(30)29(7-2)11-10-28(5)15-21(18-9-8-16(3)20(25)13-18)27-19-12-17(4)23(24(31)32)26-14-19/h6,8-9,12-14,21,27H,1,7,10-11,15H2,2-5H3,(H,31,32)
InChIKeyLYOBDDQOUMFWMS-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.66
Rot. Bonds11

About 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid

5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid (PubChem CID 178150634) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid
PubChem CID178150634
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid
SMILESC=CC(=O)N(CC)CCN(C)CC(Nc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1
InChIInChI=1S/C24H31FN4O3/c1-6-22(30)29(7-2)11-10-28(5)15-21(18-9-8-16(3)20(25)13-18)27-19-12-17(4)23(24(31)32)26-14-19/h6,8-9,12-14,21,27H,1,7,10-11,15H2,2-5H3,(H,31,32)
InChIKeyLYOBDDQOUMFWMS-UHFFFAOYSA-N
XLogP3.66
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-3-methylpyridine-2-carboxylic acid
CID 178150528
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
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
2-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)ethanol
CID 55245379
3-(ethylamino)-3-(3-fluoro-4-methylphenyl)propanamide
CID 65234349
3-(3-fluoro-4-methylphenyl)-3-(methylamino)propanamide
CID 65236584
N-[1-(3-fluoro-4-methylphenyl)propyl]hydroxylamine
CID 130150239
tert-butyl N-ethyl-N-[2-[[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-sulfamoylphenyl)sulfanylethyl]-methylamino]ethyl]carbamate
CID 178150352
5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150422
methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
CID 65236016
N-ethenyl-1-[1-(3-fluoro-4-methylphenyl)ethyl]azetidine-3-carboxamide;6-[ethyl(methyl)amino]pyridine-3-carbonitrile
CID 156724368
5-[(1R)-1-aminopropyl]-3-fluoropyridine-2-carboxylic acid
CID 131052205

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid (CID 178150634) is 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid is C=CC(=O)N(CC)CCN(C)CC(Nc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1.
What is the InChIKey of 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid?
The InChIKey is LYOBDDQOUMFWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-6-22(30)29(7-2)11-10-28(5)15-21(18-9-8-16(3)20(25)13-18)27-19-12-17(4)23(24(31)32)26-14-19/h6,8-9,12-14,21,27H,1,7,10-11,15H2,2-5H3,(H,31,32).
What are the key properties of 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid?
5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid has a molecular weight of 442.54 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178150634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).