4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide

C17H16ClF2N3O4S — CID 158952621

IUPAC4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(N)=O)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C17H16ClF2N3O4S/c1-23-7-10(28(26,27)8-17(2-3-17)16(21)25)6-13(23)15(24)22-9-4-11(18)14(20)12(19)5-9/h4-7H,2-3,8H2,1H3,(H2,21,25)(H,22,24)
InChIKeyJLPVGXGYGFMVMK-UHFFFAOYSA-N
MW431.85 g/mol
LogP2.25
Rot. Bonds6

About 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide

4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 158952621) has the molecular formula C17H16ClF2N3O4S and a molecular weight of 431.85 g/mol. Its IUPAC name is 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID158952621
Molecular FormulaC17H16ClF2N3O4S
Molecular Weight431.85 g/mol
Exact Mass431.05
IUPAC Name4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C(N)=O)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C17H16ClF2N3O4S/c1-23-7-10(28(26,27)8-17(2-3-17)16(21)25)6-13(23)15(24)22-9-4-11(18)14(20)12(19)5-9/h4-7H,2-3,8H2,1H3,(H2,21,25)(H,22,24)
InChIKeyJLPVGXGYGFMVMK-UHFFFAOYSA-N
XLogP2.25
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide 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

N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936
4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 126493638
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
CID 162030369
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294880
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187

Frequently Asked Questions

What is the IUPAC name of 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide (CID 158952621) is 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC2(C(N)=O)CC2)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is JLPVGXGYGFMVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O4S/c1-23-7-10(28(26,27)8-17(2-3-17)16(21)25)6-13(23)15(24)22-9-4-11(18)14(20)12(19)5-9/h4-7H,2-3,8H2,1H3,(H2,21,25)(H,22,24).
What are the key properties of 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 431.85 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 158952621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).