6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol

C21H24F2N2O2 — CID 134454729

IUPAC6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
SMILESCC(CN1C[C@H]2CC(Oc3c(F)cccc3F)C[C@H]2C1)c1ccc(O)cn1
InChIInChI=1S/C21H24F2N2O2/c1-13(20-6-5-16(26)9-24-20)10-25-11-14-7-17(8-15(14)12-25)27-21-18(22)3-2-4-19(21)23/h2-6,9,13-15,17,26H,7-8,10-12H2,1H3/t13?,14-,15+,17?
InChIKeyIWRUNLUBNVLWRZ-GJUQIXGGSA-N
MW374.43 g/mol
LogP3.96
Rot. Bonds5

About 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol

6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol (PubChem CID 134454729) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Name6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
PubChem CID134454729
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
SMILESCC(CN1C[C@H]2CC(Oc3c(F)cccc3F)C[C@H]2C1)c1ccc(O)cn1
InChIInChI=1S/C21H24F2N2O2/c1-13(20-6-5-16(26)9-24-20)10-25-11-14-7-17(8-15(14)12-25)27-21-18(22)3-2-4-19(21)23/h2-6,9,13-15,17,26H,7-8,10-12H2,1H3/t13?,14-,15+,17?
InChIKeyIWRUNLUBNVLWRZ-GJUQIXGGSA-N
XLogP3.96
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol?
The IUPAC name of 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol (CID 134454729) is 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol.
What is the SMILES notation for 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol?
The canonical SMILES for 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol is CC(CN1C[C@H]2CC(Oc3c(F)cccc3F)C[C@H]2C1)c1ccc(O)cn1.
What is the InChIKey of 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol?
The InChIKey is IWRUNLUBNVLWRZ-GJUQIXGGSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-13(20-6-5-16(26)9-24-20)10-25-11-14-7-17(8-15(14)12-25)27-21-18(22)3-2-4-19(21)23/h2-6,9,13-15,17,26H,7-8,10-12H2,1H3/t13?,14-,15+,17?.
What are the key properties of 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol?
6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol has a molecular weight of 374.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol is sourced from PubChem (CID 134454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).