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

IUPACmethyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CN(C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)CC1CNC(=O)c1ccc(Cl)s1
InChIInChI=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)
InChIKeySVSJNBOJULWQOL-UHFFFAOYSA-N
MW562.02 g/mol
LogP3.79
Rot. Bonds6

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 Namemethyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID87529086
Molecular FormulaC25H25ClFN5O5S
Molecular Weight562.02 g/mol
Exact Mass561.12
IUPAC Namemethyl N-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-1-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CN(C(=O)N(F)c2ccc(-n3ccccc3=O)cc2)CC1CNC(=O)c1ccc(Cl)s1
InChIInChI=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)
InChIKeySVSJNBOJULWQOL-UHFFFAOYSA-N
XLogP3.79
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).