ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate

C26H26ClF3N6O5S — CID 169172456

About ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate

ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate (PubChem CID 169172456) has the molecular formula C26H26ClF3N6O5S and a molecular weight of 627.05 g/mol. Its IUPAC name is ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate
• PubChem CID: 169172456
• Molecular Formula: C26H26ClF3N6O5S
• Molecular Weight: 627.05 g/mol
• Exact Mass: 626.13
• IUPAC Name: ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate
• SMILES: CCOC(=O)c1c(C(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cc(C(F)(F)F)cc(Cl)n5)CC4)ccc32)cnn1C
• InChI: InChI=1S/C26H26ClF3N6O5S/c1-3-41-25(38)23-19(15-31-33(23)2)24(37)36-7-6-16-12-18(4-5-20(16)36)42(39,40)35-10-8-34(9-11-35)22-14-17(26(28,29)30)13-21(27)32-22/h4-5,12-15H,3,6-11H2,1-2H3
• InChIKey: WIZMLXSANYQHLM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 117.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.05
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate?

The IUPAC name of ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate (CID 169172456) is ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate?

The canonical SMILES for ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(C(=O)N2CCc3cc(S(=O)(=O)N4CCN(c5cc(C(F)(F)F)cc(Cl)n5)CC4)ccc32)cnn1C.

What is the InChIKey of ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate?

The InChIKey is WIZMLXSANYQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O5S/c1-3-41-25(38)23-19(15-31-33(23)2)24(37)36-7-6-16-12-18(4-5-20(16)36)42(39,40)35-10-8-34(9-11-35)22-14-17(26(28,29)30)13-21(27)32-22/h4-5,12-15H,3,6-11H2,1-2H3.

What are the key properties of ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate?

ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 627.05 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carbonyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 169172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).