3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide

C21H26FN3O4 — CID 123271402

IUPAC3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NCOCC(C)O)c3c(c(=O)n2C)CCC3)c(F)c1
InChIInChI=1S/C21H26FN3O4/c1-12-7-8-17(16(22)9-12)24-19-18(20(27)23-11-29-10-13(2)26)14-5-4-6-15(14)21(28)25(19)3/h7-9,13,24,26H,4-6,10-11H2,1-3H3,(H,23,27)
InChIKeyOMINAVLMQYYDBY-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.15
Rot. Bonds7

About 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide

3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide (PubChem CID 123271402) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
PubChem CID123271402
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NCOCC(C)O)c3c(c(=O)n2C)CCC3)c(F)c1
InChIInChI=1S/C21H26FN3O4/c1-12-7-8-17(16(22)9-12)24-19-18(20(27)23-11-29-10-13(2)26)14-5-4-6-15(14)21(28)25(19)3/h7-9,13,24,26H,4-6,10-11H2,1-3H3,(H,23,27)
InChIKeyOMINAVLMQYYDBY-UHFFFAOYSA-N
XLogP2.15
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820
3-(2-fluoro-4-methylanilino)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbohydrazide
CID 123593181
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
6-(2-fluoro-4-methylanilino)-N-(2-hydroxybutoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123636689
4-(5-amino-1,3,4-oxadiazol-2-yl)-3-(2-fluoro-4-methylanilino)-2-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-one;ethane
CID 144761812
N-[(2R)-2,4-dihydroxybutoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124822
N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25125166
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
6-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123951183
N-(2,3-dihydroxypropoxy)-7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806427
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124156
5-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]imidazo[1,5-a]pyrazine-6-carboxamide
CID 129073413

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide?
The IUPAC name of 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide (CID 123271402) is 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide.
What is the SMILES notation for 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide?
The canonical SMILES for 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide is Cc1ccc(Nc2c(C(=O)NCOCC(C)O)c3c(c(=O)n2C)CCC3)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide?
The InChIKey is OMINAVLMQYYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-12-7-8-17(16(22)9-12)24-19-18(20(27)23-11-29-10-13(2)26)14-5-4-6-15(14)21(28)25(19)3/h7-9,13,24,26H,4-6,10-11H2,1-3H3,(H,23,27).
What are the key properties of 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide?
3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide is sourced from PubChem (CID 123271402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).