(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol

C27H31F2N3O4 — CID 170560917

About (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol

(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol (PubChem CID 170560917) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol.

Molecular Properties

• Compound Name: (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
• PubChem CID: 170560917
• Molecular Formula: C27H31F2N3O4
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
• SMILES: O[C@@H](CN1C[C@@H]2C[C@@H](Oc3ccc(F)cc3F)C[C@]2(O)C1)c1ccc2c(cnn2C2CCCCO2)c1
• InChI: InChI=1S/C27H31F2N3O4/c28-20-5-7-25(22(29)11-20)36-21-10-19-14-31(16-27(19,34)12-21)15-24(33)17-4-6-23-18(9-17)13-30-32(23)26-3-1-2-8-35-26/h4-7,9,11,13,19,21,24,26,33-34H,1-3,8,10,12,14-16H2/t19-,21+,24-,26?,27-/m0/s1
• InChIKey: BCAVIFBROMLFGX-OEYFIQPSSA-N
• XLogP: 3.95
• TPSA: 79.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?

The IUPAC name of (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol (CID 170560917) is (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol.

What is the SMILES notation for (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?

The canonical SMILES for (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol is O[C@@H](CN1C[C@@H]2C[C@@H](Oc3ccc(F)cc3F)C[C@]2(O)C1)c1ccc2c(cnn2C2CCCCO2)c1.

What is the InChIKey of (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?

The InChIKey is BCAVIFBROMLFGX-OEYFIQPSSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c28-20-5-7-25(22(29)11-20)36-21-10-19-14-31(16-27(19,34)12-21)15-24(33)17-4-6-23-18(9-17)13-30-32(23)26-3-1-2-8-35-26/h4-7,9,11,13,19,21,24,26,33-34H,1-3,8,10,12,14-16H2/t19-,21+,24-,26?,27-/m0/s1.

What are the key properties of (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol?

(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol has a molecular weight of 499.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol is sourced from PubChem (CID 170560917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).