[2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C25H24ClFN4O5 — CID 162684058

About [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684058) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• PubChem CID: 162684058
• Molecular Formula: C25H24ClFN4O5
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• SMILES: CC(=O)Nc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1C
• InChI: InChI=1S/C25H24ClFN4O5/c1-12-16(7-8-29-24(12)30-13(2)32)20(33)11-36-25(35)19-6-3-15-9-14(10-21(34)31(15)19)22-18(28)5-4-17(26)23(22)27/h4-5,7-8,10,15,19H,3,6,9,11,28H2,1-2H3,(H,29,30,32)/t15?,19-/m0/s1
• InChIKey: FNJWVYBOHSEHIJ-FUBQLUNQSA-N
• XLogP: 3.30
• TPSA: 131.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The IUPAC name of [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684058) is [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

What is the SMILES notation for [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The canonical SMILES for [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CC(=O)Nc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1C.

What is the InChIKey of [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The InChIKey is FNJWVYBOHSEHIJ-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-12-16(7-8-29-24(12)30-13(2)32)20(33)11-36-25(35)19-6-3-15-9-14(10-21(34)31(15)19)22-18(28)5-4-17(26)23(22)27/h4-5,7-8,10,15,19H,3,6,9,11,28H2,1-2H3,(H,29,30,32)/t15?,19-/m0/s1.

What are the key properties of [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

[2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 514.94 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-acetamido-3-methyl-4-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).