4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid

C24H21ClFN3O5S — CID 22181625

IUPAC4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(-c3cscc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21ClFN3O5S/c1-34-16-9-21(29(10-16)24(33)27-15-5-3-14(25)4-6-15)22(30)28-20-7-2-13(8-19(20)26)17-11-35-12-18(17)23(31)32/h2-8,11-12,16,21H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyTVWFOCLZKWPBEV-UHFFFAOYSA-N
MW517.97 g/mol
LogP5.17
Rot. Bonds6

About 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid

4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid (PubChem CID 22181625) has the molecular formula C24H21ClFN3O5S and a molecular weight of 517.97 g/mol. Its IUPAC name is 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
PubChem CID22181625
Molecular FormulaC24H21ClFN3O5S
Molecular Weight517.97 g/mol
Exact Mass517.09
IUPAC Name4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(-c3cscc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21ClFN3O5S/c1-34-16-9-21(29(10-16)24(33)27-15-5-3-14(25)4-6-15)22(30)28-20-7-2-13(8-19(20)26)17-11-35-12-18(17)23(31)32/h2-8,11-12,16,21H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyTVWFOCLZKWPBEV-UHFFFAOYSA-N
XLogP5.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

3-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,2-oxazole-4-carboxylic acid
CID 68807474
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-methyl-1,2-oxazol-3-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68820034
(2R,4R)-2-N-[4-(5-chloro-2-oxo-1-pyridinyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59768169
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-hydroxy-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808052
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68913283
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808029
2-N-[4-[2-(aminomethyl)-5-oxo-2H-pyrrol-1-yl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10128319
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68807963
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-methyl-3-nitro-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 87736921
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 69215112

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid (CID 22181625) is 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid is COC1CC(C(=O)Nc2ccc(-c3cscc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid?
The InChIKey is TVWFOCLZKWPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O5S/c1-34-16-9-21(29(10-16)24(33)27-15-5-3-14(25)4-6-15)22(30)28-20-7-2-13(8-19(20)26)17-11-35-12-18(17)23(31)32/h2-8,11-12,16,21H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32).
What are the key properties of 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid?
4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid has a molecular weight of 517.97 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 22181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).