(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

C27H29FN2O5 — CID 170558498

IUPAC(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESO[C@@H]1[C@H](Oc2ccccc2)C[C@H]2CN(C[C@H](O)c3ccc(OCc4ccccc4)c(F)n3)C[C@]21O
InChIInChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m0/s1
InChIKeyCTJYSEMDGOJKLR-JASXRIKISA-N
MW480.54 g/mol
LogP2.71
Rot. Bonds8

About (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol

(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (PubChem CID 170558498) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
PubChem CID170558498
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
SMILESO[C@@H]1[C@H](Oc2ccccc2)C[C@H]2CN(C[C@H](O)c3ccc(OCc4ccccc4)c(F)n3)C[C@]21O
InChIInChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m0/s1
InChIKeyCTJYSEMDGOJKLR-JASXRIKISA-N
XLogP2.71
TPSA95.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-2-[2-(5-butoxy-6-chloro-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
CID 171735677
(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[(2S)-2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
CID 170560920
5-[(1S)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1S)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one
CID 174185886
benzyl (3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798391
(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
CID 170558452
5-(2-fluorophenoxy)-3a,4-dihydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 174185825
6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol
CID 144818631
2-fluoro-6-[(2R)-oxiran-2-yl]-3-phenylmethoxypyridine
CID 170558536
1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 141118408
6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
CID 170560850
6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
CID 170560906
(6-bromo-2-fluoro-3-phenylmethoxyphenyl)-cyclopropylmethanol
CID 171366387

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The IUPAC name of (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol (CID 170558498) is (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is O[C@@H]1[C@H](Oc2ccccc2)C[C@H]2CN(C[C@H](O)c3ccc(OCc4ccccc4)c(F)n3)C[C@]21O.
What is the InChIKey of (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
The InChIKey is CTJYSEMDGOJKLR-JASXRIKISA-N. The full InChI is InChI=1S/C27H29FN2O5/c28-26-23(34-16-18-7-3-1-4-8-18)12-11-21(29-26)22(31)15-30-14-19-13-24(25(32)27(19,33)17-30)35-20-9-5-2-6-10-20/h1-12,19,22,24-25,31-33H,13-17H2/t19-,22-,24+,25+,27-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol?
(3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol has a molecular weight of 480.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-2-[(2S)-2-(6-fluoro-5-phenylmethoxy-2-pyridinyl)-2-hydroxyethyl]-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol is sourced from PubChem (CID 170558498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).