3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C20H25FN4O2 — CID 155874713

IUPAC3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(Nc2cccc(F)c2)CCN(Cc2ccncc2)C1
InChIInChI=1S/C20H25FN4O2/c1-27-12-10-23-19(26)20(24-18-4-2-3-17(21)13-18)7-11-25(15-20)14-16-5-8-22-9-6-16/h2-6,8-9,13,24H,7,10-12,14-15H2,1H3,(H,23,26)
InChIKeyBNDIERAULICKAT-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.04
Rot. Bonds8

About 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 155874713) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID155874713
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)C1(Nc2cccc(F)c2)CCN(Cc2ccncc2)C1
InChIInChI=1S/C20H25FN4O2/c1-27-12-10-23-19(26)20(24-18-4-2-3-17(21)13-18)7-11-25(15-20)14-16-5-8-22-9-6-16/h2-6,8-9,13,24H,7,10-12,14-15H2,1H3,(H,23,26)
InChIKeyBNDIERAULICKAT-UHFFFAOYSA-N
XLogP2.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-N-methyl-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 155875888
1-[(4-fluorophenyl)methyl]-4-(3-methoxyanilino)-N-methylpiperidine-4-carboxamide
CID 155879440
formic acid;4-imidazol-1-yl-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 155875558
6-N-(3-fluorophenyl)-2-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095785
4-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol
CID 645747
4-(3-fluoroanilino)-N-methyl-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
CID 155873313
4-(3-fluoroanilino)-N-methyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 155874149
4-(3-fluoroanilino)-N-propan-2-yl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 155878721
N'-(3-fluorophenyl)-N-(2-methoxyethyl)propanediamide
CID 108943203
4-anilino-N-(2-methoxyethyl)-1-propanoylpiperidine-4-carboxamide
CID 155876364
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
[4-anilino-1-(pyridin-4-ylmethyl)piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155878699

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 155874713) is 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is COCCNC(=O)C1(Nc2cccc(F)c2)CCN(Cc2ccncc2)C1.
What is the InChIKey of 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BNDIERAULICKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-27-12-10-23-19(26)20(24-18-4-2-3-17(21)13-18)7-11-25(15-20)14-16-5-8-22-9-6-16/h2-6,8-9,13,24H,7,10-12,14-15H2,1H3,(H,23,26).
What are the key properties of 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-N-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155874713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).