YVXRDRKGQXLTHY-UHFFFAOYSA-N

C₂₇H₂₅Cl₂F₃N₄O₃S — CID 126617105

About YVXRDRKGQXLTHY-UHFFFAOYSA-N

YVXRDRKGQXLTHY-UHFFFAOYSA-N (PubChem CID 126617105) has the molecular formula C₂₇H₂₅Cl₂F₃N₄O₃S and a molecular weight of 613.49 g/mol. Its IUPAC name is 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol.

Molecular Properties

• Compound Name: YVXRDRKGQXLTHY-UHFFFAOYSA-N
• PubChem CID: 126617105
• Molecular Formula: C₂₇H₂₅Cl₂F₃N₄O₃S
• Molecular Weight: 613.49 g/mol
• Exact Mass: 612.10
• IUPAC Name: 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol
• SMILES: O=S(=O)(N1CCN(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
• InChI: InChI=1S/C27H25Cl2F3N4O3S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24-23(17-20)26(33-36(24)15-16-37)34-11-13-35(14-12-34)40(38,39)27(30,31)32/h1-10,17,25,37H,11-16H2
• InChIKey: YVXRDRKGQXLTHY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of YVXRDRKGQXLTHY-UHFFFAOYSA-N?

The IUPAC name of YVXRDRKGQXLTHY-UHFFFAOYSA-N (CID 126617105) is 2-[5-[bis(4-chlorophenyl)methyl]-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]indazol-1-yl]ethanol.

What is the SMILES notation for YVXRDRKGQXLTHY-UHFFFAOYSA-N?

The canonical SMILES for YVXRDRKGQXLTHY-UHFFFAOYSA-N is O=S(=O)(N1CCN(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.

What is the InChIKey of YVXRDRKGQXLTHY-UHFFFAOYSA-N?

The InChIKey is YVXRDRKGQXLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O3S/c28-21-6-1-18(2-7-21)25(19-3-8-22(29)9-4-19)20-5-10-24-23(17-20)26(33-36(24)15-16-37)34-11-13-35(14-12-34)40(38,39)27(30,31)32/h1-10,17,25,37H,11-16H2.

What are the key properties of YVXRDRKGQXLTHY-UHFFFAOYSA-N?

YVXRDRKGQXLTHY-UHFFFAOYSA-N has a molecular weight of 613.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for YVXRDRKGQXLTHY-UHFFFAOYSA-N is sourced from PubChem (CID 126617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126617105 — identifiers, structure, computed properties (public domain)

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