ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

C25H27F2N3O4 — CID 130440423

IUPACethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(OC4CCOCC4)c3)cc12
InChIInChI=1S/C25H27F2N3O4/c1-2-33-25(31)22-14-28-30-6-3-19(13-24(22)30)29-15-18(27)12-23(29)16-9-17(26)11-21(10-16)34-20-4-7-32-8-5-20/h3,6,9-11,13-14,18,20,23H,2,4-5,7-8,12,15H2,1H3/t18-,23+/m0/s1
InChIKeyKRCUDGHGTASZFU-FDDCHVKYSA-N
MW471.50 g/mol
LogP4.50
Rot. Bonds6

About ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate

ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 130440423) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID130440423
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Nameethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(OC4CCOCC4)c3)cc12
InChIInChI=1S/C25H27F2N3O4/c1-2-33-25(31)22-14-28-30-6-3-19(13-24(22)30)29-15-18(27)12-23(29)16-9-17(26)11-21(10-16)34-20-4-7-32-8-5-20/h3,6,9-11,13-14,18,20,23H,2,4-5,7-8,12,15H2,1H3/t18-,23+/m0/s1
InChIKeyKRCUDGHGTASZFU-FDDCHVKYSA-N
XLogP4.50
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate (CID 130440423) is ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(OC4CCOCC4)c3)cc12.
What is the InChIKey of ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is KRCUDGHGTASZFU-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-2-33-25(31)22-14-28-30-6-3-19(13-24(22)30)29-15-18(27)12-23(29)16-9-17(26)11-21(10-16)34-20-4-7-32-8-5-20/h3,6,9-11,13-14,18,20,23H,2,4-5,7-8,12,15H2,1H3/t18-,23+/m0/s1.
What are the key properties of ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate?
ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R,4S)-4-fluoro-2-[3-fluoro-5-(oxan-4-yloxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 130440423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).