N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide

C₃₃H₃₂FN₅O₂ — CID 156906922

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 156906922) has the molecular formula C₃₃H₃₂FN₅O₂ and a molecular weight of 549.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 156906922
• Molecular Formula: C₃₃H₃₂FN₅O₂
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
• InChI: InChI=1S/C33H32FN5O2/c1-33(2,3)25-12-14-27(15-13-25)39(32(41)28-22-38-19-5-4-11-29(38)37-28)30(24-9-7-17-35-21-24)31(40)36-18-16-23-8-6-10-26(34)20-23/h4-15,17,19-22,30H,16,18H2,1-3H3,(H,36,40)
• InChIKey: XRDWVUPYWPTTRA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 156906922) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is XRDWVUPYWPTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O2/c1-33(2,3)25-12-14-27(15-13-25)39(32(41)28-22-38-19-5-4-11-29(38)37-28)30(24-9-7-17-35-21-24)31(40)36-18-16-23-8-6-10-26(34)20-23/h4-15,17,19-22,30H,16,18H2,1-3H3,(H,36,40).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 156906922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156906922 — identifiers, structure, computed properties (public domain)

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