5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

C27H30F4N6S — CID 168961432

About 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961432) has the molecular formula C27H30F4N6S and a molecular weight of 546.64 g/mol. Its IUPAC name is 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

• Compound Name: 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
• PubChem CID: 168961432
• Molecular Formula: C27H30F4N6S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.22
• IUPAC Name: 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
• SMILES: CCn1cc(SN2CCN(CC(C)C(F)(F)F)C(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
• InChI: InChI=1S/C27H30F4N6S/c1-4-35-16-23(14-32-35)38-36-10-9-34(15-19(3)27(29,30)31)26(17-36)24-12-20-13-33-37(25(20)11-18(24)2)22-7-5-21(28)6-8-22/h5-8,11-14,16,19,26H,4,9-10,15,17H2,1-3H3
• InChIKey: YSVZYGODXJBNLI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 42.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?

The IUPAC name of 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961432) is 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

What is the SMILES notation for 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?

The canonical SMILES for 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is CCn1cc(SN2CCN(CC(C)C(F)(F)F)C(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.

What is the InChIKey of 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?

The InChIKey is YSVZYGODXJBNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6S/c1-4-35-16-23(14-32-35)38-36-10-9-34(15-19(3)27(29,30)31)26(17-36)24-12-20-13-33-37(25(20)11-18(24)2)22-7-5-21(28)6-8-22/h5-8,11-14,16,19,26H,4,9-10,15,17H2,1-3H3.

What are the key properties of 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?

5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 546.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).