(3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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

C23H22F3N3O5 — CID 118243509

IUPAC(3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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(-c3c(F)cc(N4CCOCC4)c(F)c3F)ccc2[nH]1
InChIInChI=1S/C23H22F3N3O5/c24-11-7-15(29-3-5-31-6-4-29)20(25)21(26)19(11)13-2-1-12-14(27-13)8-18(28-12)34-17-10-33-22-16(30)9-32-23(17)22/h1-2,7-8,16-17,22-23,28,30H,3-6,9-10H2/t16-,17-,22-,23-/m1/s1
InChIKeyWEGXVGMGPDNZCI-IEGYKGNPSA-N
MW477.44 g/mol
LogP2.39
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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 118243509) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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 CID118243509
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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(-c3c(F)cc(N4CCOCC4)c(F)c3F)ccc2[nH]1
InChIInChI=1S/C23H22F3N3O5/c24-11-7-15(29-3-5-31-6-4-29)20(25)21(26)19(11)13-2-1-12-14(27-13)8-18(28-12)34-17-10-33-22-16(30)9-32-23(17)22/h1-2,7-8,16-17,22-23,28,30H,3-6,9-10H2/t16-,17-,22-,23-/m1/s1
InChIKeyWEGXVGMGPDNZCI-IEGYKGNPSA-N
XLogP2.39
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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 118243509) is (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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(-c3c(F)cc(N4CCOCC4)c(F)c3F)ccc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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 WEGXVGMGPDNZCI-IEGYKGNPSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-11-7-15(29-3-5-31-6-4-29)20(25)21(26)19(11)13-2-1-12-14(27-13)8-18(28-12)34-17-10-33-22-16(30)9-32-23(17)22/h1-2,7-8,16-17,22-23,28,30H,3-6,9-10H2/t16-,17-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-(2,3,6-trifluoro-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-[[5-(2,3,6-trifluoro-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 477.44 g/mol, XLogP of 2.39, 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-[[5-(2,3,6-trifluoro-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 118243509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).