methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

C25H25ClFN5O5S — CID 87529086

About methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 87529086) has the molecular formula C25H25ClFN5O5S and a molecular weight of 562.02 g/mol. Its IUPAC name is methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 87529086
• Molecular Formula: C25H25ClFN5O5S
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.12
• IUPAC Name: methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C1CN(C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)CC1CNC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H25ClFN5O5S/c1-29(25(36)37-2)19-15-30(14-16(19)13-28-23(34)20-10-11-21(26)38-20)24(35)32(27)18-8-6-17(7-9-18)31-12-4-3-5-22(31)33/h3-12,16,19H,13-15H2,1-2H3,(H,28,34)
• InChIKey: SVSJNBOJULWQOL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 87529086) is methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is COC(=O)N(C)C1CN(C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)CC1CNC(=O)c1ccc(Cl)s1.

What is the InChIKey of methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is SVSJNBOJULWQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O5S/c1-29(25(36)37-2)19-15-30(14-16(19)13-28-23(34)20-10-11-21(26)38-20)24(35)32(27)18-8-6-17(7-9-18)31-12-4-3-5-22(31)33/h3-12,16,19H,13-15H2,1-2H3,(H,28,34).

What are the key properties of methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 562.02 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 87529086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).