1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C23H20F2N4OS — CID 134082304

About 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 134082304) has the molecular formula C23H20F2N4OS and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• PubChem CID: 134082304
• Molecular Formula: C23H20F2N4OS
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.13
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• SMILES: Cc1ccccc1Nc1nc(-c2cc(C(N)=O)c(C)n2Cc2ccc(F)cc2F)cs1
• InChI: InChI=1S/C23H20F2N4OS/c1-13-5-3-4-6-19(13)27-23-28-20(12-31-23)21-10-17(22(26)30)14(2)29(21)11-15-7-8-16(24)9-18(15)25/h3-10,12H,11H2,1-2H3,(H2,26,30)(H,27,28)
• InChIKey: SWSDIBZHOQXRBV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 134082304) is 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is Cc1ccccc1Nc1nc(-c2cc(C(N)=O)c(C)n2Cc2ccc(F)cc2F)cs1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The InChIKey is SWSDIBZHOQXRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4OS/c1-13-5-3-4-6-19(13)27-23-28-20(12-31-23)21-10-17(22(26)30)14(2)29(21)11-15-7-8-16(24)9-18(15)25/h3-10,12H,11H2,1-2H3,(H2,26,30)(H,27,28).

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-2-methyl-5-[2-(2-methylanilino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 134082304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).