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

C22H17F3N6O5S2 — CID 72681911

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

2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 72681911) has the molecular formula C22H17F3N6O5S2 and a molecular weight of 566.54 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-carbonylamino)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-carbonylamino)propanoic acid
• PubChem CID: 72681911
• Molecular Formula: C22H17F3N6O5S2
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.07
• IUPAC Name: 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)s1
• InChI: InChI=1S/C22H17F3N6O5S2/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/h1-6,8,13H,7,9H2,(H,26,33)(H,27,31)(H,28,34)(H,35,36)(H,29,30,32)
• InChIKey: RQOVOBGXYDUYPT-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-carbonylamino)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-carbonylamino)propanoic acid (CID 72681911) is 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)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-carbonylamino)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-carbonylamino)propanoic acid is O=C(Cc1cccc2[nH]ncc12)Nc1nc(C(F)(F)F)c(C(=O)NC(CNC(=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-carbonylamino)propanoic acid?

The InChIKey is RQOVOBGXYDUYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O5S2/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/h1-6,8,13H,7,9H2,(H,26,33)(H,27,31)(H,28,34)(H,35,36)(H,29,30,32).

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-carbonylamino)propanoic acid?

2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 566.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 5 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-carbonylamino)propanoic acid is sourced from PubChem (CID 72681911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).