ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate

C25H24ClFN4O5S — CID 42643276

About ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate

ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 42643276) has the molecular formula C25H24ClFN4O5S and a molecular weight of 547.01 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
• PubChem CID: 42643276
• Molecular Formula: C25H24ClFN4O5S
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.11
• IUPAC Name: ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H24ClFN4O5S/c1-2-36-25(35)16-12-30(13-19(16)29-24(34)20-8-9-21(26)37-20)14-22(32)28-18-7-6-15(11-17(18)27)31-10-4-3-5-23(31)33/h3-11,16,19H,2,12-14H2,1H3,(H,28,32)(H,29,34)/t16-,19-/m0/s1
• InChIKey: SEHCDTLDJGWBCJ-LPHOPBHVSA-N
• XLogP: 2.92
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate (CID 42643276) is ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1.

What is the InChIKey of ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate?

The InChIKey is SEHCDTLDJGWBCJ-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H24ClFN4O5S/c1-2-36-25(35)16-12-30(13-19(16)29-24(34)20-8-9-21(26)37-20)14-22(32)28-18-7-6-15(11-17(18)27)31-10-4-3-5-23(31)33/h3-11,16,19H,2,12-14H2,1H3,(H,28,32)(H,29,34)/t16-,19-/m0/s1.

What are the key properties of ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate?

ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 547.01 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 42643276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).