(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C23H23ClFN3O5 — CID 118908544

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(N4CCOCC4)cc3)c(Cl)c(F)c2[nH]1
InChIInChI=1S/C23H23ClFN3O5/c24-18-19(25)21-14(9-17(27-21)33-16-11-32-22-15(29)10-31-23(16)22)26-20(18)12-1-3-13(4-2-12)28-5-7-30-8-6-28/h1-4,9,15-16,22-23,27,29H,5-8,10-11H2/t15-,16-,22-,23-/m1/s1
InChIKeyYNYRFRJRJKSJME-ZBWOKKAISA-N
MW475.90 g/mol
LogP2.76
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908544) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118908544
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(N4CCOCC4)cc3)c(Cl)c(F)c2[nH]1
InChIInChI=1S/C23H23ClFN3O5/c24-18-19(25)21-14(9-17(27-21)33-16-11-32-22-15(29)10-31-23(16)22)26-20(18)12-1-3-13(4-2-12)28-5-7-30-8-6-28/h1-4,9,15-16,22-23,27,29H,5-8,10-11H2/t15-,16-,22-,23-/m1/s1
InChIKeyYNYRFRJRJKSJME-ZBWOKKAISA-N
XLogP2.76
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908544) is (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1cc2nc(-c3ccc(N4CCOCC4)cc3)c(Cl)c(F)c2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is YNYRFRJRJKSJME-ZBWOKKAISA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c24-18-19(25)21-14(9-17(27-21)33-16-11-32-22-15(29)10-31-23(16)22)26-20(18)12-1-3-13(4-2-12)28-5-7-30-8-6-28/h1-4,9,15-16,22-23,27,29H,5-8,10-11H2/t15-,16-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 475.90 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-7-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118908544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).