(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol

C23H23F2N3O5 — CID 118629621

IUPAC(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2cc(F)c(-c3ccc4[nH]c(O[C@@H]5COC6[C@H](O)CO[C@@H]65)cc4n3)c(F)c2)C1
InChIInChI=1S/C23H23F2N3O5/c24-13-5-11(28-4-3-12(29)8-28)6-14(25)21(13)16-2-1-15-17(26-16)7-20(27-15)33-19-10-32-22-18(30)9-31-23(19)22/h1-2,5-7,12,18-19,22-23,27,29-30H,3-4,8-10H2/t12-,18-,19-,22?,23-/m1/s1
InChIKeyFWRJSUFLVRKDPU-NKBPPGMKSA-N
MW459.45 g/mol
LogP1.99
Rot. Bonds4

About (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol

(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol (PubChem CID 118629621) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
PubChem CID118629621
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2cc(F)c(-c3ccc4[nH]c(O[C@@H]5COC6[C@H](O)CO[C@@H]65)cc4n3)c(F)c2)C1
InChIInChI=1S/C23H23F2N3O5/c24-13-5-11(28-4-3-12(29)8-28)6-14(25)21(13)16-2-1-15-17(26-16)7-20(27-15)33-19-10-32-22-18(30)9-31-23(19)22/h1-2,5-7,12,18-19,22-23,27,29-30H,3-4,8-10H2/t12-,18-,19-,22?,23-/m1/s1
InChIKeyFWRJSUFLVRKDPU-NKBPPGMKSA-N
XLogP1.99
TPSA100.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol (CID 118629621) is (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol is O[C@@H]1CCN(c2cc(F)c(-c3ccc4[nH]c(O[C@@H]5COC6[C@H](O)CO[C@@H]65)cc4n3)c(F)c2)C1.
What is the InChIKey of (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
The InChIKey is FWRJSUFLVRKDPU-NKBPPGMKSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c24-13-5-11(28-4-3-12(29)8-28)6-14(25)21(13)16-2-1-15-17(26-16)7-20(27-15)33-19-10-32-22-18(30)9-31-23(19)22/h1-2,5-7,12,18-19,22-23,27,29-30H,3-4,8-10H2/t12-,18-,19-,22?,23-/m1/s1.
What are the key properties of (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol?
(3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol has a molecular weight of 459.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]pyrrolidin-3-ol is sourced from PubChem (CID 118629621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).