3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide

C17H17ClF3N3O3S — CID 162088853

IUPAC3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C17H17ClF3N3O3S/c1-16(7-17(20,21)8-16)9-28(26,27)11-6-24(2)14(13(11)18)15(25)23-10-3-4-22-12(19)5-10/h3-6H,7-9H2,1-2H3,(H,22,23,25)
InChIKeyZDIDRIZTUUNTOB-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.67
Rot. Bonds5

About 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide

3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide (PubChem CID 162088853) has the molecular formula C17H17ClF3N3O3S and a molecular weight of 435.86 g/mol. Its IUPAC name is 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
PubChem CID162088853
Molecular FormulaC17H17ClF3N3O3S
Molecular Weight435.86 g/mol
Exact Mass435.06
IUPAC Name3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)CC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(F)c1
InChIInChI=1S/C17H17ClF3N3O3S/c1-16(7-17(20,21)8-16)9-28(26,27)11-6-24(2)14(13(11)18)15(25)23-10-3-4-22-12(19)5-10/h3-6H,7-9H2,1-2H3,(H,22,23,25)
InChIKeyZDIDRIZTUUNTOB-UHFFFAOYSA-N
XLogP3.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271
3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302186
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123270381
3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295581
N-(2-bromo-4-pyridinyl)-3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302048
3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302199
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
N-[2-(difluoromethyl)-4-pyridinyl]-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
CID 160503586
N-(2-chloro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclopropyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302169
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
CID 158870079
3-chloro-4-(3,3-difluorobut-1-en-2-ylsulfamoyl)-N-[2-(difluoromethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 166687337

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide (CID 162088853) is 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)CC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(F)c1.
What is the InChIKey of 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is ZDIDRIZTUUNTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3S/c1-16(7-17(20,21)8-16)9-28(26,27)11-6-24(2)14(13(11)18)15(25)23-10-3-4-22-12(19)5-10/h3-6H,7-9H2,1-2H3,(H,22,23,25).
What are the key properties of 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide?
3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 435.86 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162088853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).