(2S)-2-carbamoyl-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

C20H22F3N5O4S — CID 91827699

About (2S)-2-carbamoyl-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

(2S)-2-carbamoyl-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 91827699) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S)-2-carbamoyl-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: (2S)-2-carbamoyl-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: 91827699
• Molecular Formula: C20H22F3N5O4S
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.13
• IUPAC Name: (2S)-2-carbamoyl-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)N2CCC[C@]2(C(N)=O)C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
• InChI: InChI=1S/C20H22F3N5O4S/c1-10-13(11-5-7-25-12(9-11)18(2,3)20(21,22)23)33-16(26-10)27-17(32)28-8-4-6-19(28,14(24)29)15(30)31/h5,7,9H,4,6,8H2,1-3H3,(H2,24,29)(H,30,31)(H,26,27,32)/t19-/m0/s1
• InChIKey: DUSFCTUSWHFLRB-IBGZPJMESA-N
• XLogP: 3.29
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-carbamoyl-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 (2S)-2-carbamoyl-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 91827699) is (2S)-2-carbamoyl-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 (2S)-2-carbamoyl-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 (2S)-2-carbamoyl-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)N2CCC[C@]2(C(N)=O)C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.

What is the InChIKey of (2S)-2-carbamoyl-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 DUSFCTUSWHFLRB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-10-13(11-5-7-25-12(9-11)18(2,3)20(21,22)23)33-16(26-10)27-17(32)28-8-4-6-19(28,14(24)29)15(30)31/h5,7,9H,4,6,8H2,1-3H3,(H2,24,29)(H,30,31)(H,26,27,32)/t19-/m0/s1.

What are the key properties of (2S)-2-carbamoyl-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?

(2S)-2-carbamoyl-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 485.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-carbamoyl-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 91827699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).