1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C21H21FN4O2S — CID 60524713

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCC2C(=O)Nc2nccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H21FN4O2S/c1-13-12-15(14(2)26(13)17-7-4-3-6-16(17)22)20(28)25-10-5-8-18(25)19(27)24-21-23-9-11-29-21/h3-4,6-7,9,11-12,18H,5,8,10H2,1-2H3,(H,23,24,27)
InChIKeyBGHQYZYPZQTYLX-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.93
Rot. Bonds4

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 60524713) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID60524713
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCC2C(=O)Nc2nccs2)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H21FN4O2S/c1-13-12-15(14(2)26(13)17-7-4-3-6-16(17)22)20(28)25-10-5-8-18(25)19(27)24-21-23-9-11-29-21/h3-4,6-7,9,11-12,18H,5,8,10H2,1-2H3,(H,23,24,27)
InChIKeyBGHQYZYPZQTYLX-UHFFFAOYSA-N
XLogP3.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 46758046
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935113
(2R)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935112
1-(2-bromo-5-chlorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78865044
1-(2,5-dimethylfuran-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576772
N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4883035
1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55670365
(2R)-1-(2-oxo-1H-pyridine-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95286227
1-(4-methylsulfanylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864863
1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597802
1-[2-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 78864862
(2S)-1-(1H-indole-4-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 96569369

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 60524713) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1cc(C(=O)N2CCCC2C(=O)Nc2nccs2)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is BGHQYZYPZQTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13-12-15(14(2)26(13)17-7-4-3-6-16(17)22)20(28)25-10-5-8-18(25)19(27)24-21-23-9-11-29-21/h3-4,6-7,9,11-12,18H,5,8,10H2,1-2H3,(H,23,24,27).
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60524713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).