ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C22H21F4N3O3 — CID 130440424

IUPACethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OCC(F)(F)F)cc12
InChIInChI=1S/C22H21F4N3O3/c1-2-31-21(30)17-12-27-29-9-7-15(11-19(17)29)28-8-3-4-18(28)16-10-14(23)5-6-20(16)32-13-22(24,25)26/h5-7,9-12,18H,2-4,8,13H2,1H3/t18-/m1/s1
InChIKeySICGTQDIAYQTOG-GOSISDBHSA-N
MW451.42 g/mol
LogP4.93
Rot. Bonds6

About ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 130440424) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID130440424
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Nameethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OCC(F)(F)F)cc12
InChIInChI=1S/C22H21F4N3O3/c1-2-31-21(30)17-12-27-29-9-7-15(11-19(17)29)28-8-3-4-18(28)16-10-14(23)5-6-20(16)32-13-22(24,25)26/h5-7,9-12,18H,2-4,8,13H2,1H3/t18-/m1/s1
InChIKeySICGTQDIAYQTOG-GOSISDBHSA-N
XLogP4.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 130440424) is ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3OCC(F)(F)F)cc12.
What is the InChIKey of ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is SICGTQDIAYQTOG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-2-31-21(30)17-12-27-29-9-7-15(11-19(17)29)28-8-3-4-18(28)16-10-14(23)5-6-20(16)32-13-22(24,25)26/h5-7,9-12,18H,2-4,8,13H2,1H3/t18-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 451.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 130440424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).