2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid

C22H15F3N6O5S2 — CID 123397441

About 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid

2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid (PubChem CID 123397441) has the molecular formula C22H15F3N6O5S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid
• PubChem CID: 123397441
• Molecular Formula: C22H15F3N6O5S2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.05
• IUPAC Name: 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid
• SMILES: O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)NC(/C=N/C(=O)c2cccs2)C(=O)O)s1
• InChI: InChI=1S/C22H15F3N6O5S2/c23-22(24,25)17-16(19(34)28-13(20(35)36)9-26-18(33)14-5-2-6-37-14)38-21(30-17)29-15(32)7-10-3-1-4-12-11(10)8-27-31-12/h1-6,8-9,13H,7H2,(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)/b26-9+
• InChIKey: POHDIBLQCFTIEH-JQAMDZJQSA-N
• XLogP: 3.38
• TPSA: 166.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid?

The IUPAC name of 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid (CID 123397441) is 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid is O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)NC(/C=N/C(=O)c2cccs2)C(=O)O)s1.

What is the InChIKey of 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid?

The InChIKey is POHDIBLQCFTIEH-JQAMDZJQSA-N. The full InChI is InChI=1S/C22H15F3N6O5S2/c23-22(24,25)17-16(19(34)28-13(20(35)36)9-26-18(33)14-5-2-6-37-14)38-21(30-17)29-15(32)7-10-3-1-4-12-11(10)8-27-31-12/h1-6,8-9,13H,7H2,(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)/b26-9+.

What are the key properties of 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid?

2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid has a molecular weight of 564.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylimino)propanoic acid is sourced from PubChem (CID 123397441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).