3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

C20H17ClF4N4O3S — CID 146384141

IUPAC3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC=C=CN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2C#N)c1Cl
InChIInChI=1S/C20H17ClF4N4O3S/c1-5-8-29(12(3)20(23,24)25)33(31,32)16-10-28(4)18(17(16)21)19(30)27-15-7-6-14(22)11(2)13(15)9-26/h6-8,10,12H,1H2,2-4H3,(H,27,30)/t12-/m1/s1
InChIKeyRRIFZXZFOUYNPB-GFCCVEGCSA-N
MW504.89 g/mol
LogP4.49
Rot. Bonds6

About 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 146384141) has the molecular formula C20H17ClF4N4O3S and a molecular weight of 504.89 g/mol. Its IUPAC name is 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID146384141
Molecular FormulaC20H17ClF4N4O3S
Molecular Weight504.89 g/mol
Exact Mass504.06
IUPAC Name3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC=C=CN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2C#N)c1Cl
InChIInChI=1S/C20H17ClF4N4O3S/c1-5-8-29(12(3)20(23,24)25)33(31,32)16-10-28(4)18(17(16)21)19(30)27-15-7-6-14(22)11(2)13(15)9-26/h6-8,10,12H,1H2,2-4H3,(H,27,30)/t12-/m1/s1
InChIKeyRRIFZXZFOUYNPB-GFCCVEGCSA-N
XLogP4.49
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 146384141) is 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is C=C=CN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C)c2C#N)c1Cl.
What is the InChIKey of 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is RRIFZXZFOUYNPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClF4N4O3S/c1-5-8-29(12(3)20(23,24)25)33(31,32)16-10-28(4)18(17(16)21)19(30)27-15-7-6-14(22)11(2)13(15)9-26/h6-8,10,12H,1H2,2-4H3,(H,27,30)/t12-/m1/s1.
What are the key properties of 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 504.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyano-4-fluoro-3-methylphenyl)-1-methyl-4-[propa-1,2-dienyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 146384141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).