4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide

C24H22ClF4N4O4S- — CID 158644839

About 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide

4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide (PubChem CID 158644839) has the molecular formula C24H22ClF4N4O4S- and a molecular weight of 573.98 g/mol. Its IUPAC name is 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide.

Molecular Properties

• Compound Name: 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide
• PubChem CID: 158644839
• Molecular Formula: C24H22ClF4N4O4S-
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.10
• IUPAC Name: 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide
• SMILES: O=C(NC1CC(C(=O)O)N(CCC(F)(F)F)C1)c1ccc(Cl)s1.[NH-]c1ccc(-n2ccccc2=O)cc1F
• InChI: InChI=1S/C13H14ClF3N2O3S.C11H8FN2O/c14-10-2-1-9(23-10)11(20)18-7-5-8(12(21)22)19(6-7)4-3-13(15,16)17;12-9-7-8(4-5-10(9)13)14-6-2-1-3-11(14)15/h1-2,7-8H,3-6H2,(H,18,20)(H,21,22);1-7,13H/q;-1
• InChIKey: IAVJCDDYJIYBNJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide?

The IUPAC name of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide (CID 158644839) is 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide.

What is the SMILES notation for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide?

The canonical SMILES for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide is O=C(NC1CC(C(=O)O)N(CCC(F)(F)F)C1)c1ccc(Cl)s1.[NH-]c1ccc(-n2ccccc2=O)cc1F.

What is the InChIKey of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide?

The InChIKey is IAVJCDDYJIYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O3S.C11H8FN2O/c14-10-2-1-9(23-10)11(20)18-7-5-8(12(21)22)19(6-7)4-3-13(15,16)17;12-9-7-8(4-5-10(9)13)14-6-2-1-3-11(14)15/h1-2,7-8H,3-6H2,(H,18,20)(H,21,22);1-7,13H/q;-1.

What are the key properties of 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide?

4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide has a molecular weight of 573.98 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chlorothiophene-2-carbonyl)amino]-1-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxylic acid;[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]azanide is sourced from PubChem (CID 158644839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).