Ilk-IN-2

C₃₀H₃₀F₃N₅O — CID 118986645

About Ilk-IN-2

Ilk-IN-2 (PubChem CID 118986645) has the molecular formula C₃₀H₃₀F₃N₅O and a molecular weight of 533.60 g/mol. Its IUPAC name is N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide.

Molecular Properties

• Compound Name: Ilk-IN-2
• PubChem CID: 118986645
• Molecular Formula: C₃₀H₃₀F₃N₅O
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide
• SMILES: CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39)
• InChIKey: AJLOJUFSIDSBNN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ilk-IN-2?

The IUPAC name of Ilk-IN-2 (CID 118986645) is N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide.

What is the SMILES notation for Ilk-IN-2?

The canonical SMILES for Ilk-IN-2 is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1.

What is the InChIKey of Ilk-IN-2?

The InChIKey is AJLOJUFSIDSBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39).

What are the key properties of Ilk-IN-2?

Ilk-IN-2 has a molecular weight of 533.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ilk-IN-2 is sourced from PubChem (CID 118986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118986645 — identifiers, structure, computed properties (public domain)

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