(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

C22H24FN3O4 — CID 170560920

IUPAC(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
SMILESO[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3F)[C@H](O)[C@@]2(O)C1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C22H24FN3O4/c23-16-3-1-2-4-18(16)30-19-8-15-10-26(12-22(15,29)20(19)28)11-17(27)14-7-13-5-6-24-21(13)25-9-14/h1-7,9,15,17,19-20,27-29H,8,10-12H2,(H,24,25)/t15-,17-,19+,20+,22-/m1/s1
InChIKeyINQJXGGKQOPMIS-DDXGHMLGSA-N
MW413.45 g/mol
LogP1.61
Rot. Bonds5

About (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

(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 (PubChem CID 170560920) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170560920
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(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
SMILESO[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3F)[C@H](O)[C@@]2(O)C1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C22H24FN3O4/c23-16-3-1-2-4-18(16)30-19-8-15-10-26(12-22(15,29)20(19)28)11-17(27)14-7-13-5-6-24-21(13)25-9-14/h1-7,9,15,17,19-20,27-29H,8,10-12H2,(H,24,25)/t15-,17-,19+,20+,22-/m1/s1
InChIKeyINQJXGGKQOPMIS-DDXGHMLGSA-N
XLogP1.61
TPSA101.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3aS,4S,5S,6aR)-5-(2-fluorophenoxy)-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a,4-diol
CID 171735697
(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
5-(2-fluorophenoxy)-3a,4-dihydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 174185825
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
(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
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
(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
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1H-indol-5-yl)ethanol
CID 20866315
6-[(1R)-2-[(3aS,5S,6aR)-5-(2,5-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560897
6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560936
4-(2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridine
CID 141134187

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H](CN1C[C@H]2C[C@H](Oc3ccccc3F)[C@H](O)[C@@]2(O)C1)c1cnc2[nH]ccc2c1.
What is the InChIKey of (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?
The InChIKey is INQJXGGKQOPMIS-DDXGHMLGSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-3-1-2-4-18(16)30-19-8-15-10-26(12-22(15,29)20(19)28)11-17(27)14-7-13-5-6-24-21(13)25-9-14/h1-7,9,15,17,19-20,27-29H,8,10-12H2,(H,24,25)/t15-,17-,19+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170560920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).