5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide

C20H23FN4O2S — CID 118970409

About 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide

5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 118970409) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 118970409
• Molecular Formula: C20H23FN4O2S
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.15
• IUPAC Name: 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide
• SMILES: CNCC(NC(=O)c1ccc(-c2ccc(C)c(F)c2)[nH]1)c1nc(C)c(CO)s1
• InChI: InChI=1S/C20H23FN4O2S/c1-11-4-5-13(8-14(11)21)15-6-7-16(24-15)19(27)25-17(9-22-3)20-23-12(2)18(10-26)28-20/h4-8,17,22,24,26H,9-10H2,1-3H3,(H,25,27)
• InChIKey: AUCPQYDSWHSAHL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide (CID 118970409) is 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide is CNCC(NC(=O)c1ccc(-c2ccc(C)c(F)c2)[nH]1)c1nc(C)c(CO)s1.

What is the InChIKey of 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide?

The InChIKey is AUCPQYDSWHSAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-11-4-5-13(8-14(11)21)15-6-7-16(24-15)19(27)25-17(9-22-3)20-23-12(2)18(10-26)28-20/h4-8,17,22,24,26H,9-10H2,1-3H3,(H,25,27).

What are the key properties of 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide?

5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluoro-4-methylphenyl)-N-[1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).