VXURALDUQWJQJY-UHFFFAOYSA-N

C₃₂H₂₉ClF₃N₅O — CID 134276567

About VXURALDUQWJQJY-UHFFFAOYSA-N

VXURALDUQWJQJY-UHFFFAOYSA-N (PubChem CID 134276567) has the molecular formula C₃₂H₂₉ClF₃N₅O and a molecular weight of 592.07 g/mol. Its IUPAC name is 3-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: VXURALDUQWJQJY-UHFFFAOYSA-N
• PubChem CID: 134276567
• Molecular Formula: C₃₂H₂₉ClF₃N₅O
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.20
• IUPAC Name: 3-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12
• InChI: InChI=1S/C32H29ClF3N5O/c1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41/h3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42)
• InChIKey: VXURALDUQWJQJY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of VXURALDUQWJQJY-UHFFFAOYSA-N (CID 134276567) is 3-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for VXURALDUQWJQJY-UHFFFAOYSA-N is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2c(Cl)cccc12.

What is the InChIKey of VXURALDUQWJQJY-UHFFFAOYSA-N?

The InChIKey is VXURALDUQWJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O/c1-20-6-7-22(16-21(20)9-11-26-25-4-3-5-29(33)27(25)18-38-30(26)37)31(42)39-24-10-8-23(28(17-24)32(34,35)36)19-41-14-12-40(2)13-15-41/h3-8,10,16-18H,12-15,19H2,1-2H3,(H2,37,38)(H,39,42).

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

VXURALDUQWJQJY-UHFFFAOYSA-N has a molecular weight of 592.07 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for VXURALDUQWJQJY-UHFFFAOYSA-N is sourced from PubChem (CID 134276567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134276567 — identifiers, structure, computed properties (public domain)

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