4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C26H28F3N3O4S — CID 59807644

IUPAC4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CC(=O)NCC(C)C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-16(2)13-30-23(33)15-32-14-21(25(34)31-18-9-11-19(12-10-18)37(4,35)36)17(3)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14,16H,13,15H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyIKESWQRNWPDDTB-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.91
Rot. Bonds8

About 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807644) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807644
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CC(=O)NCC(C)C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-16(2)13-30-23(33)15-32-14-21(25(34)31-18-9-11-19(12-10-18)37(4,35)36)17(3)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14,16H,13,15H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyIKESWQRNWPDDTB-UHFFFAOYSA-N
XLogP4.91
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-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 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807644) is 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CC(=O)NCC(C)C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is IKESWQRNWPDDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-16(2)13-30-23(33)15-32-14-21(25(34)31-18-9-11-19(12-10-18)37(4,35)36)17(3)24(32)20-7-5-6-8-22(20)26(27,28)29/h5-12,14,16H,13,15H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).