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

C24H25F2N3O5S — CID 78318771

IUPAC(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCSc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C24H25F2N3O5S/c1-35-23-20-16(28-24(23)34-18-11-33-21-17(30)10-32-22(18)21)3-2-15(27-20)19-13(25)8-12(9-14(19)26)29-4-6-31-7-5-29/h2-3,8-9,17-18,21-22,28,30H,4-7,10-11H2,1H3/t17-,18-,21-,22-/m1/s1
InChIKeyKTEZAXLCLRCQRL-MCEIDBOGSA-N
MW505.54 g/mol
LogP2.97
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 78318771) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID78318771
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCSc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C24H25F2N3O5S/c1-35-23-20-16(28-24(23)34-18-11-33-21-17(30)10-32-22(18)21)3-2-15(27-20)19-13(25)8-12(9-14(19)26)29-4-6-31-7-5-29/h2-3,8-9,17-18,21-22,28,30H,4-7,10-11H2,1H3/t17-,18-,21-,22-/m1/s1
InChIKeyKTEZAXLCLRCQRL-MCEIDBOGSA-N
XLogP2.97
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 78318771) is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CSc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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 KTEZAXLCLRCQRL-MCEIDBOGSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c1-35-23-20-16(28-24(23)34-18-11-33-21-17(30)10-32-22(18)21)3-2-15(27-20)19-13(25)8-12(9-14(19)26)29-4-6-31-7-5-29/h2-3,8-9,17-18,21-22,28,30H,4-7,10-11H2,1H3/t17-,18-,21-,22-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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 505.54 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfanyl-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 78318771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).