(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C23H23FN2O5 — CID 90435060

IUPAC(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOCC1(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1
InChIInChI=1S/C23H23FN2O5/c24-14-7-15-16(8-19(25-15)31-18-10-30-21-17(28)9-29-22(18)21)26-20(14)12-1-3-13(4-2-12)23(11-27)5-6-23/h1-4,7-8,17-18,21-22,25,27-28H,5-6,9-11H2/t17-,18-,21-,22-/m1/s1
InChIKeyGJZSJQJSUNBUKE-MCEIDBOGSA-N
MW426.44 g/mol
LogP2.30
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90435060) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90435060
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESOCC1(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1
InChIInChI=1S/C23H23FN2O5/c24-14-7-15-16(8-19(25-15)31-18-10-30-21-17(28)9-29-22(18)21)26-20(14)12-1-3-13(4-2-12)23(11-27)5-6-23/h1-4,7-8,17-18,21-22,25,27-28H,5-6,9-11H2/t17-,18-,21-,22-/m1/s1
InChIKeyGJZSJQJSUNBUKE-MCEIDBOGSA-N
XLogP2.30
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90435060) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is OCC1(c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)CC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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 GJZSJQJSUNBUKE-MCEIDBOGSA-N. The full InChI is InChI=1S/C23H23FN2O5/c24-14-7-15-16(8-19(25-15)31-18-10-30-21-17(28)9-29-22(18)21)26-20(14)12-1-3-13(4-2-12)23(11-27)5-6-23/h1-4,7-8,17-18,21-22,25,27-28H,5-6,9-11H2/t17-,18-,21-,22-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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 426.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-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 90435060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).