(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C26H23FN2O3 — CID 90435051

IUPAC(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@@H]2[C@@H](Cc3cc4nc(-c5ccc(-c6ccccc6)cc5)c(F)cc4[nH]3)CO[C@@H]21
InChIInChI=1S/C26H23FN2O3/c27-20-12-22-21(11-19(28-22)10-18-13-31-26-23(30)14-32-25(18)26)29-24(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,11-12,18,23,25-26,28,30H,10,13-14H2/t18-,23+,25+,26+/m0/s1
InChIKeyFOYWFSTXRLALGE-FRFTXZFJSA-N
MW430.48 g/mol
LogP4.35
Rot. Bonds4

About (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 90435051) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID90435051
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@@H]2[C@@H](Cc3cc4nc(-c5ccc(-c6ccccc6)cc5)c(F)cc4[nH]3)CO[C@@H]21
InChIInChI=1S/C26H23FN2O3/c27-20-12-22-21(11-19(28-22)10-18-13-31-26-23(30)14-32-25(18)26)29-24(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,11-12,18,23,25-26,28,30H,10,13-14H2/t18-,23+,25+,26+/m0/s1
InChIKeyFOYWFSTXRLALGE-FRFTXZFJSA-N
XLogP4.35
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 90435051) is (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@@H]2[C@@H](Cc3cc4nc(-c5ccc(-c6ccccc6)cc5)c(F)cc4[nH]3)CO[C@@H]21.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is FOYWFSTXRLALGE-FRFTXZFJSA-N. The full InChI is InChI=1S/C26H23FN2O3/c27-20-12-22-21(11-19(28-22)10-18-13-31-26-23(30)14-32-25(18)26)29-24(20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,11-12,18,23,25-26,28,30H,10,13-14H2/t18-,23+,25+,26+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 430.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 90435051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).