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

C17H15ClF3N5O3S — CID 118302199

IUPAC3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(C#N)c1F
InChIInChI=1S/C17H15ClF3N5O3S/c1-16(7-17(20,21)8-16)25-30(28,29)11-6-26(2)14(12(11)18)15(27)24-9-3-4-23-10(5-22)13(9)19/h3-4,6,25H,7-8H2,1-2H3,(H,23,24,27)
InChIKeyJCJAMFRDKIMKCD-UHFFFAOYSA-N
MW461.85 g/mol
LogP2.80
Rot. Bonds5

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

3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide (PubChem CID 118302199) has the molecular formula C17H15ClF3N5O3S and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
PubChem CID118302199
Molecular FormulaC17H15ClF3N5O3S
Molecular Weight461.85 g/mol
Exact Mass461.05
IUPAC Name3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)NC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(C#N)c1F
InChIInChI=1S/C17H15ClF3N5O3S/c1-16(7-17(20,21)8-16)25-30(28,29)11-6-26(2)14(12(11)18)15(27)24-9-3-4-23-10(5-22)13(9)19/h3-4,6,25H,7-8H2,1-2H3,(H,23,24,27)
InChIKeyJCJAMFRDKIMKCD-UHFFFAOYSA-N
XLogP2.80
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 118295547
3-chloro-N-(3-fluoro-2-methyl-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302142
3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)methylsulfonyl]-N-(2-fluoro-4-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 162088853
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
3-chloro-N-(3-chloro-2,4-difluorophenyl)-4-(2,2-dimethylpropylsulfonyl)-1-methylpyrrole-2-carboxamide
CID 158870079
3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865
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
N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
CID 147217618
3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide
CID 123239533

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide (CID 118302199) is 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)NC2(C)CC(F)(F)C2)c(Cl)c1C(=O)Nc1ccnc(C#N)c1F.
What is the InChIKey of 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JCJAMFRDKIMKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O3S/c1-16(7-17(20,21)8-16)25-30(28,29)11-6-26(2)14(12(11)18)15(27)24-9-3-4-23-10(5-22)13(9)19/h3-4,6,25H,7-8H2,1-2H3,(H,23,24,27).
What are the key properties of 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide?
3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 461.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 118302199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).