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

IUPACethyl 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
SMILESC=C(/C(CCCN)=N/C=C(\C)F)[C@H]1CCCN1c1ccn2ncc(C(=O)OCC)c2c1
InChIInChI=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
InChIKeyRXHDQQZBMXMBOG-HDCLSFOGSA-N
MW427.52 g/mol
LogP4.05
Rot. Bonds9

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 Nameethyl 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 CID154979751
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Nameethyl 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
SMILESC=C(/C(CCCN)=N/C=C(\C)F)[C@H]1CCCN1c1ccn2ncc(C(=O)OCC)c2c1
InChIInChI=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
InChIKeyRXHDQQZBMXMBOG-HDCLSFOGSA-N
XLogP4.05
TPSA85.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).