8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

C35H28F4N4O8 — CID 164957771

About 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 164957771) has the molecular formula C35H28F4N4O8 and a molecular weight of 708.62 g/mol. Its IUPAC name is 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

• Compound Name: 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
• PubChem CID: 164957771
• Molecular Formula: C35H28F4N4O8
• Molecular Weight: 708.62 g/mol
• Exact Mass: 708.18
• IUPAC Name: 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
• SMILES: C=C(C(=O)OC)C(O)c1ncccc1F.COC(=O)c1cc2c(F)cccn2c1.O=C(O)c1cc2c(F)cccn2c1.O=Cc1ncccc1F
• InChI: InChI=1S/C10H10FNO3.C10H8FNO2.C9H6FNO2.C6H4FNO/c1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
• InChIKey: BKGRRPOHRHZNNZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 161.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?

The IUPAC name of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 164957771) is 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

What is the SMILES notation for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?

The canonical SMILES for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ncccc1F.COC(=O)c1cc2c(F)cccn2c1.O=C(O)c1cc2c(F)cccn2c1.O=Cc1ncccc1F.

What is the InChIKey of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?

The InChIKey is BKGRRPOHRHZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3.C10H8FNO2.C9H6FNO2.C6H4FNO/c1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H.

What are the key properties of 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?

8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 708.62 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 164957771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).