ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C23H25F2N3O2 — CID 130440418

IUPACethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H](C(C)C)CC3c3cc(F)ccc3F)cc12
InChIInChI=1S/C23H25F2N3O2/c1-4-30-23(29)19-12-26-28-8-7-17(11-22(19)28)27-13-15(14(2)3)9-21(27)18-10-16(24)5-6-20(18)25/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3/t15-,21?/m1/s1
InChIKeyIFJKQWUNPAWLSA-RBFZIWAESA-N
MW413.47 g/mol
LogP5.01
Rot. Bonds5

About ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 130440418) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID130440418
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Nameethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H](C(C)C)CC3c3cc(F)ccc3F)cc12
InChIInChI=1S/C23H25F2N3O2/c1-4-30-23(29)19-12-26-28-8-7-17(11-22(19)28)27-13-15(14(2)3)9-21(27)18-10-16(24)5-6-20(18)25/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3/t15-,21?/m1/s1
InChIKeyIFJKQWUNPAWLSA-RBFZIWAESA-N
XLogP5.01
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 130440418) is ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@H](C(C)C)CC3c3cc(F)ccc3F)cc12.
What is the InChIKey of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is IFJKQWUNPAWLSA-RBFZIWAESA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-4-30-23(29)19-12-26-28-8-7-17(11-22(19)28)27-13-15(14(2)3)9-21(27)18-10-16(24)5-6-20(18)25/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3/t15-,21?/m1/s1.
What are the key properties of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-propan-2-ylpyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 130440418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).