5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

C22H21F3N6O5S — CID 67057393

About 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid

5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 67057393) has the molecular formula C22H21F3N6O5S and a molecular weight of 538.51 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
• PubChem CID: 67057393
• Molecular Formula: C22H21F3N6O5S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.12
• IUPAC Name: 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)O)c2)cn1
• InChI: InChI=1S/C22H21F3N6O5S/c1-3-27-21(35)30-15-7-13(14(10-29-15)11-6-12(20(33)34)9-26-8-11)19-31-17(22(23,24)25)16(37-19)18(32)28-4-5-36-2/h6-10H,3-5H2,1-2H3,(H,28,32)(H,33,34)(H2,27,29,30,35)
• InChIKey: JVVPQPWDSVOJFS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid (CID 67057393) is 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(C(=O)NCCOC)s2)c(-c2cncc(C(=O)O)c2)cn1.

What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?

The InChIKey is JVVPQPWDSVOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O5S/c1-3-27-21(35)30-15-7-13(14(10-29-15)11-6-12(20(33)34)9-26-8-11)19-31-17(22(23,24)25)16(37-19)18(32)28-4-5-36-2/h6-10H,3-5H2,1-2H3,(H,28,32)(H,33,34)(H2,27,29,30,35).

What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid?

5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 538.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).