[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone

C25H25ClF3N7OS — CID 169172251

About [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone

[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone (PubChem CID 169172251) has the molecular formula C25H25ClF3N7OS and a molecular weight of 564.04 g/mol. Its IUPAC name is [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone.

Molecular Properties

• Compound Name: [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone
• PubChem CID: 169172251
• Molecular Formula: C25H25ClF3N7OS
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.15
• IUPAC Name: [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone
• SMILES: O=C(c1cnn2c1CNCC2)N1CCc2cc(SN3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)ccc21
• InChI: InChI=1S/C25H25ClF3N7OS/c26-22-12-17(25(27,28)29)13-23(32-22)33-7-9-34(10-8-33)38-18-1-2-20-16(11-18)3-5-35(20)24(37)19-14-31-36-6-4-30-15-21(19)36/h1-2,11-14,30H,3-10,15H2
• InChIKey: IWVNVNDEWZSFSP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone?

The IUPAC name of [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone (CID 169172251) is [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone.

What is the SMILES notation for [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone?

The canonical SMILES for [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone is O=C(c1cnn2c1CNCC2)N1CCc2cc(SN3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)ccc21.

What is the InChIKey of [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone?

The InChIKey is IWVNVNDEWZSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7OS/c26-22-12-17(25(27,28)29)13-23(32-22)33-7-9-34(10-8-33)38-18-1-2-20-16(11-18)3-5-35(20)24(37)19-14-31-36-6-4-30-15-21(19)36/h1-2,11-14,30H,3-10,15H2.

What are the key properties of [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone?

[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone has a molecular weight of 564.04 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone is sourced from PubChem (CID 169172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).