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

C24H25F2N3O5 — CID 118243495

IUPAC(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C24H25F2N3O5/c1-12-21-17(28-24(12)34-19-11-33-22-18(30)10-32-23(19)22)3-2-16(27-21)20-14(25)8-13(9-15(20)26)29-4-6-31-7-5-29/h2-3,8-9,18-19,22-23,28,30H,4-7,10-11H2,1H3/t18-,19-,22-,23-/m1/s1
InChIKeyMVJJKQISAQUDFT-DAVBRLECSA-N
MW473.48 g/mol
LogP2.56
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118243495) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118243495
Molecular FormulaC24H25F2N3O5
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C24H25F2N3O5/c1-12-21-17(28-24(12)34-19-11-33-22-18(30)10-32-23(19)22)3-2-16(27-21)20-14(25)8-13(9-15(20)26)29-4-6-31-7-5-29/h2-3,8-9,18-19,22-23,28,30H,4-7,10-11H2,1H3/t18-,19-,22-,23-/m1/s1
InChIKeyMVJJKQISAQUDFT-DAVBRLECSA-N
XLogP2.56
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118243495) is (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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-methyl-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-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Cc1c(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-methyl-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 MVJJKQISAQUDFT-DAVBRLECSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-12-21-17(28-24(12)34-19-11-33-22-18(30)10-32-23(19)22)3-2-16(27-21)20-14(25)8-13(9-15(20)26)29-4-6-31-7-5-29/h2-3,8-9,18-19,22-23,28,30H,4-7,10-11H2,1H3/t18-,19-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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-methyl-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 473.48 g/mol, XLogP of 2.56, 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methyl-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 118243495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).