Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C₂₃H₃₀FN₅O₂ — CID 154979751

About Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 154979751) has the molecular formula C₂₃H₃₀FN₅O₂ and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
• PubChem CID: 154979751
• Molecular Formula: C₂₃H₃₀FN₅O₂
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.24
• IUPAC Name: ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
• SMILES: C=C(/C(CCCN)=N/C=C(\C)F)[C@H]1CCCN1c1ccn2ncc(C(=O)OCC)c2c1
• InChI: InChI=1S/C23H30FN5O2/c1-4-31-23(30)19-15-27-29-12-9-18(13-22(19)29)28-11-6-8-21(28)17(3)20(7-5-10-25)26-14-16(2)24/h9,12-15,21H,3-8,10-11,25H2,1-2H3/b16-14+,26-20+/t21-/m1/s1
• InChIKey: RXHDQQZBMXMBOG-HDCLSFOGSA-N
• XLogP: 4.05
• TPSA: 85.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?

The IUPAC name of Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 154979751) is ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

What is the SMILES notation for Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?

The canonical SMILES for Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is C=C(/C(CCCN)=N/C=C(\C)F)[C@H]1CCCN1c1ccn2ncc(C(=O)OCC)c2c1.

What is the InChIKey of Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?

The InChIKey is RXHDQQZBMXMBOG-HDCLSFOGSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-4-31-23(30)19-15-27-29-12-9-18(13-22(19)29)28-11-6-8-21(28)17(3)20(7-5-10-25)26-14-16(2)24/h9,12-15,21H,3-8,10-11,25H2,1-2H3/b16-14+,26-20+/t21-/m1/s1.

What are the key properties of Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?

Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[(2R)-2-[6-amino-3-[(E)-2-fluoroprop-1-enyl]iminohex-1-en-2-yl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 154979751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154979751 — identifiers, structure, computed properties (public domain)

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