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

C23H19F3N6O5S2 — CID 88898031

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

methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 88898031) has the molecular formula C23H19F3N6O5S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 88898031
• Molecular Formula: C23H19F3N6O5S2
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.08
• IUPAC Name: methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: COC(=O)C(CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N6O5S2/c1-37-21(36)14(10-27-19(34)15-6-3-7-38-15)29-20(35)17-18(23(24,25)26)31-22(39-17)30-16(33)8-11-4-2-5-13-12(11)9-28-32-13/h2-7,9,14H,8,10H2,1H3,(H,27,34)(H,28,32)(H,29,35)(H,30,31,33)
• InChIKey: AARYGAXQSUNDPJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 88898031) is methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

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

The canonical SMILES for methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)C(CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C(F)(F)F.

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

The InChIKey is AARYGAXQSUNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O5S2/c1-37-21(36)14(10-27-19(34)15-6-3-7-38-15)29-20(35)17-18(23(24,25)26)31-22(39-17)30-16(33)8-11-4-2-5-13-12(11)9-28-32-13/h2-7,9,14H,8,10H2,1H3,(H,27,34)(H,28,32)(H,29,35)(H,30,31,33).

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

methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 580.57 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 88898031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).