ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C21H21FN4O2 — CID 88949260

IUPACethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILES[H]/N=C/[C@H]1C[C@H](c2cccc(F)c2)N(c2ccn3ncc(C(=O)OCC)c3c2)C1
InChIInChI=1S/C21H21FN4O2/c1-2-28-21(27)18-12-24-26-7-6-17(10-20(18)26)25-13-14(11-23)8-19(25)15-4-3-5-16(22)9-15/h3-7,9-12,14,19,23H,2,8,13H2,1H3/b23-11+/t14-,19-/m1/s1
InChIKeyWSEIRAUSABLXDI-KAKVAJJJSA-N
MW380.42 g/mol
LogP3.87
Rot. Bonds5

About ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 88949260) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID88949260
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Nameethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILES[H]/N=C/[C@H]1C[C@H](c2cccc(F)c2)N(c2ccn3ncc(C(=O)OCC)c3c2)C1
InChIInChI=1S/C21H21FN4O2/c1-2-28-21(27)18-12-24-26-7-6-17(10-20(18)26)25-13-14(11-23)8-19(25)15-4-3-5-16(22)9-15/h3-7,9-12,14,19,23H,2,8,13H2,1H3/b23-11+/t14-,19-/m1/s1
InChIKeyWSEIRAUSABLXDI-KAKVAJJJSA-N
XLogP3.87
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 88949260) is ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is [H]/N=C/[C@H]1C[C@H](c2cccc(F)c2)N(c2ccn3ncc(C(=O)OCC)c3c2)C1.
What is the InChIKey of ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is WSEIRAUSABLXDI-KAKVAJJJSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-2-28-21(27)18-12-24-26-7-6-17(10-20(18)26)25-13-14(11-23)8-19(25)15-4-3-5-16(22)9-15/h3-7,9-12,14,19,23H,2,8,13H2,1H3/b23-11+/t14-,19-/m1/s1.
What are the key properties of ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,4S)-2-(3-fluorophenyl)-4-methanimidoylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 88949260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).