ILCFPQQTPDQRSZ-VMPITWQZSA-N

C₃₀H₃₁ClFN₇O₂ — CID 118025383

About ILCFPQQTPDQRSZ-VMPITWQZSA-N

ILCFPQQTPDQRSZ-VMPITWQZSA-N (PubChem CID 118025383) has the molecular formula C₃₀H₃₁ClFN₇O₂ and a molecular weight of 576.08 g/mol. Its IUPAC name is (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: ILCFPQQTPDQRSZ-VMPITWQZSA-N
• PubChem CID: 118025383
• Molecular Formula: C₃₀H₃₁ClFN₇O₂
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1
• InChI: InChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)35-20-9-10-22(25(32)16-20)29(41)39-14-11-19(12-15-39)36-30-34-18-24(31)28(37-30)23-17-33-26-7-4-3-6-21(23)26/h3-10,16-19,33H,11-15H2,1-2H3,(H,35,40)(H,34,36,37)/b8-5+
• InChIKey: ILCFPQQTPDQRSZ-VMPITWQZSA-N
• XLogP: 5.19
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ILCFPQQTPDQRSZ-VMPITWQZSA-N?

The IUPAC name of ILCFPQQTPDQRSZ-VMPITWQZSA-N (CID 118025383) is (E)-N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-fluorophenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for ILCFPQQTPDQRSZ-VMPITWQZSA-N?

The canonical SMILES for ILCFPQQTPDQRSZ-VMPITWQZSA-N is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c(F)c1.

What is the InChIKey of ILCFPQQTPDQRSZ-VMPITWQZSA-N?

The InChIKey is ILCFPQQTPDQRSZ-VMPITWQZSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)35-20-9-10-22(25(32)16-20)29(41)39-14-11-19(12-15-39)36-30-34-18-24(31)28(37-30)23-17-33-26-7-4-3-6-21(23)26/h3-10,16-19,33H,11-15H2,1-2H3,(H,35,40)(H,34,36,37)/b8-5+.

What are the key properties of ILCFPQQTPDQRSZ-VMPITWQZSA-N?

ILCFPQQTPDQRSZ-VMPITWQZSA-N has a molecular weight of 576.08 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ILCFPQQTPDQRSZ-VMPITWQZSA-N is sourced from PubChem (CID 118025383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118025383 — identifiers, structure, computed properties (public domain)

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