N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide

C17H16ClF4N3O2S — CID 146384263

IUPACN-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide
SMILESCc1c(NC(=O)c2cc(S(=O)NC3CC(F)(F)C3)cn2C)cc(Cl)c(F)c1F
InChIInChI=1S/C17H16ClF4N3O2S/c1-8-12(4-11(18)15(20)14(8)19)23-16(26)13-3-10(7-25(13)2)28(27)24-9-5-17(21,22)6-9/h3-4,7,9,24H,5-6H2,1-2H3,(H,23,26)
InChIKeyBHJPOXDXOIUOBA-UHFFFAOYSA-N
MW437.85 g/mol
LogP3.93
Rot. Bonds5

About N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide

N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide (PubChem CID 146384263) has the molecular formula C17H16ClF4N3O2S and a molecular weight of 437.85 g/mol. Its IUPAC name is N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide
PubChem CID146384263
Molecular FormulaC17H16ClF4N3O2S
Molecular Weight437.85 g/mol
Exact Mass437.06
IUPAC NameN-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide
SMILESCc1c(NC(=O)c2cc(S(=O)NC3CC(F)(F)C3)cn2C)cc(Cl)c(F)c1F
InChIInChI=1S/C17H16ClF4N3O2S/c1-8-12(4-11(18)15(20)14(8)19)23-16(26)13-3-10(7-25(13)2)28(27)24-9-5-17(21,22)6-9/h3-4,7,9,24H,5-6H2,1-2H3,(H,23,26)
InChIKeyBHJPOXDXOIUOBA-UHFFFAOYSA-N
XLogP3.93
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide (CID 146384263) is N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide is Cc1c(NC(=O)c2cc(S(=O)NC3CC(F)(F)C3)cn2C)cc(Cl)c(F)c1F.
What is the InChIKey of N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide?
The InChIKey is BHJPOXDXOIUOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4N3O2S/c1-8-12(4-11(18)15(20)14(8)19)23-16(26)13-3-10(7-25(13)2)28(27)24-9-5-17(21,22)6-9/h3-4,7,9,24H,5-6H2,1-2H3,(H,23,26).
What are the key properties of N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide?
N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3,4-difluoro-2-methylphenyl)-4-(3,3-difluorocyclobutyl)sulfinamoyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 146384263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).