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

C23H21ClF2N4O4 — CID 162684701

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

[2-[2-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684701) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is [2-[2-fluoro-6-(methylamino)-3-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-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• PubChem CID: 162684701
• Molecular Formula: C23H21ClF2N4O4
• Molecular Weight: 490.89 g/mol
• Exact Mass: 490.12
• IUPAC Name: [2-[2-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• SMILES: CNc1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c(F)n1
• InChI: InChI=1S/C23H21ClF2N4O4/c1-28-18-7-3-13(22(26)29-18)17(31)10-34-23(33)16-6-2-12-8-11(9-19(32)30(12)16)20-15(27)5-4-14(24)21(20)25/h3-5,7,9,12,16H,2,6,8,10,27H2,1H3,(H,28,29)/t12?,16-/m0/s1
• InChIKey: KVRIZJFPKYDAIH-INSVYWFGSA-N
• XLogP: 3.21
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-6-(methylamino)-3-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-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684701) is [2-[2-fluoro-6-(methylamino)-3-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-fluoro-6-(methylamino)-3-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-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CNc1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c(F)n1.

What is the InChIKey of [2-[2-fluoro-6-(methylamino)-3-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 KVRIZJFPKYDAIH-INSVYWFGSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c1-28-18-7-3-13(22(26)29-18)17(31)10-34-23(33)16-6-2-12-8-11(9-19(32)30(12)16)20-15(27)5-4-14(24)21(20)25/h3-5,7,9,12,16H,2,6,8,10,27H2,1H3,(H,28,29)/t12?,16-/m0/s1.

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

[2-[2-fluoro-6-(methylamino)-3-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 490.89 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-6-(methylamino)-3-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 162684701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).