methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C18H19F2N3O5S — CID 53003997

IUPACmethyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(F)ccc2F)cn1C
InChIInChI=1S/C18H19F2N3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-8-11(19)5-6-13(14)20/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)
InChIKeyIGLJJBGCDUMPOZ-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53003997) has the molecular formula C18H19F2N3O5S and a molecular weight of 427.43 g/mol. Its IUPAC name is methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53003997
Molecular FormulaC18H19F2N3O5S
Molecular Weight427.43 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(F)ccc2F)cn1C
InChIInChI=1S/C18H19F2N3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-8-11(19)5-6-13(14)20/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)
InChIKeyIGLJJBGCDUMPOZ-UHFFFAOYSA-N
XLogP1.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[(2S)-2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065163
methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 92745952
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063614
methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052568
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063627
N-(2,5-difluorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108802633
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53003997) is methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(F)ccc2F)cn1C.
What is the InChIKey of methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is IGLJJBGCDUMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-8-11(19)5-6-13(14)20/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53003997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).