1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

C19H21F3N4O3S — CID 156861546

About 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 156861546) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156861546
• Molecular Formula: C19H21F3N4O3S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.13
• IUPAC Name: 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1nc(NC(=O)N2CCCC2C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
• InChI: InChI=1S/C19H21F3N4O3S/c1-10-14(11-6-7-23-13(9-11)18(2,3)19(20,21)22)30-16(24-10)25-17(29)26-8-4-5-12(26)15(27)28/h6-7,9,12H,4-5,8H2,1-3H3,(H,27,28)(H,24,25,29)
• InChIKey: ZFOZUOSYVNYMPT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 156861546) is 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid is Cc1nc(NC(=O)N2CCCC2C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZFOZUOSYVNYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-10-14(11-6-7-23-13(9-11)18(2,3)19(20,21)22)30-16(24-10)25-17(29)26-8-4-5-12(26)15(27)28/h6-7,9,12H,4-5,8H2,1-3H3,(H,27,28)(H,24,25,29).

What are the key properties of 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid?

1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156861546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).