[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone

C22H22FN3O3 — CID 172662963

IUPAC[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
SMILESO=C(c1cnn2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22FN3O3/c23-16-4-6-17(7-5-16)29-21-10-15-13-25(12-14(15)9-20(21)27)22(28)18-11-24-26-8-2-1-3-19(18)26/h1-8,11,14-15,20-21,27H,9-10,12-13H2/t14-,15+,20+,21+/m0/s1
InChIKeyYBXNXWJVBBBSRX-REABXYAWSA-N
MW395.43 g/mol
LogP2.76
Rot. Bonds3

About [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone

[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone (PubChem CID 172662963) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
PubChem CID172662963
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
SMILESO=C(c1cnn2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22FN3O3/c23-16-4-6-17(7-5-16)29-21-10-15-13-25(12-14(15)9-20(21)27)22(28)18-11-24-26-8-2-1-3-19(18)26/h1-8,11,14-15,20-21,27H,9-10,12-13H2/t14-,15+,20+,21+/m0/s1
InChIKeyYBXNXWJVBBBSRX-REABXYAWSA-N
XLogP2.76
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone (CID 172662963) is [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone is O=C(c1cnn2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone?
The InChIKey is YBXNXWJVBBBSRX-REABXYAWSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-16-4-6-17(7-5-16)29-21-10-15-13-25(12-14(15)9-20(21)27)22(28)18-11-24-26-8-2-1-3-19(18)26/h1-8,11,14-15,20-21,27H,9-10,12-13H2/t14-,15+,20+,21+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone?
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone has a molecular weight of 395.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone is sourced from PubChem (CID 172662963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).