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

C23H22F3N3O5 — CID 144691112

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

(3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 144691112) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 144691112
• Molecular Formula: C23H22F3N3O5
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.15
• IUPAC Name: (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1COC2C1OC[C@H]2Oc1[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc2c1F
• InChI: InChI=1S/C23H22F3N3O5/c24-12-7-11(29-3-5-31-6-4-29)8-13(25)18(12)14-1-2-15-20(27-14)19(26)23(28-15)34-17-10-33-21-16(30)9-32-22(17)21/h1-2,7-8,16-17,21-22,28,30H,3-6,9-10H2/t16-,17-,21?,22?/m1/s1
• InChIKey: CAUSEYMCQZKBNU-WZGNDQMWSA-N
• XLogP: 2.39
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 144691112) is (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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]1COC2C1OC[C@H]2Oc1[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc2c1F.

What is the InChIKey of (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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 CAUSEYMCQZKBNU-WZGNDQMWSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-12-7-11(29-3-5-31-6-4-29)8-13(25)18(12)14-1-2-15-20(27-14)19(26)23(28-15)34-17-10-33-21-16(30)9-32-22(17)21/h1-2,7-8,16-17,21-22,28,30H,3-6,9-10H2/t16-,17-,21?,22?/m1/s1.

What are the key properties of (3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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,6R)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-fluoro-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 144691112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).