3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide

C16H16ClF5N4O3S — CID 123270381

IUPAC3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
SMILESCC(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccnc(C(C)(F)F)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C16H16ClF5N4O3S/c1-8(16(20,21)22)25-30(28,29)10-7-26(3)13(12(10)17)14(27)24-9-4-5-23-11(6-9)15(2,18)19/h4-8,25H,1-3H3,(H,23,24,27)
InChIKeyQXDFNZAAJXGDSQ-UHFFFAOYSA-N
MW474.84 g/mol
LogP3.67
Rot. Bonds6

About 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide

3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 123270381) has the molecular formula C16H16ClF5N4O3S and a molecular weight of 474.84 g/mol. Its IUPAC name is 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
PubChem CID123270381
Molecular FormulaC16H16ClF5N4O3S
Molecular Weight474.84 g/mol
Exact Mass474.06
IUPAC Name3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
SMILESCC(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccnc(C(C)(F)F)c2)c1Cl)C(F)(F)F
InChIInChI=1S/C16H16ClF5N4O3S/c1-8(16(20,21)22)25-30(28,29)10-7-26(3)13(12(10)17)14(27)24-9-4-5-23-11(6-9)15(2,18)19/h4-8,25H,1-3H3,(H,23,24,27)
InChIKeyQXDFNZAAJXGDSQ-UHFFFAOYSA-N
XLogP3.67
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295581
3-chloro-N-(2-chloro-4-pyridinyl)-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302349
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491
N-(2-bromo-4-pyridinyl)-3-chloro-4-[[(2R)-3,3-difluorobutan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302048
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-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 142796941
3-chloro-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
3-chloro-4-(3,3-difluorobut-1-en-2-ylsulfamoyl)-N-[2-(difluoromethyl)-4-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 166687337
4-(butan-2-ylsulfamoyl)-N-(2-chloro-4-pyridinyl)-3-fluoro-1-methylpyrrole-2-carboxamide
CID 135359271

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide (CID 123270381) is 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide is CC(NS(=O)(=O)c1cn(C)c(C(=O)Nc2ccnc(C(C)(F)F)c2)c1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
The InChIKey is QXDFNZAAJXGDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF5N4O3S/c1-8(16(20,21)22)25-30(28,29)10-7-26(3)13(12(10)17)14(27)24-9-4-5-23-11(6-9)15(2,18)19/h4-8,25H,1-3H3,(H,23,24,27).
What are the key properties of 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide?
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 474.84 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 123270381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).