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

C25H25F2N3O6 — CID 78318705

IUPAC1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C25H25F2N3O6/c1-12(31)20-22-17(29-25(20)36-19-11-35-23-18(32)10-34-24(19)23)3-2-16(28-22)21-14(26)8-13(9-15(21)27)30-4-6-33-7-5-30/h2-3,8-9,18-19,23-24,29,32H,4-7,10-11H2,1H3/t18-,19-,23-,24-/m1/s1
InChIKeySXHLBMMBDLAPNK-DJEYIWCMSA-N
MW501.49 g/mol
LogP2.45
Rot. Bonds5

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

1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 78318705) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone
PubChem CID78318705
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Name1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(N4CCOCC4)cc3F)nc12
InChIInChI=1S/C25H25F2N3O6/c1-12(31)20-22-17(29-25(20)36-19-11-35-23-18(32)10-34-24(19)23)3-2-16(28-22)21-14(26)8-13(9-15(21)27)30-4-6-33-7-5-30/h2-3,8-9,18-19,23-24,29,32H,4-7,10-11H2,1H3/t18-,19-,23-,24-/m1/s1
InChIKeySXHLBMMBDLAPNK-DJEYIWCMSA-N
XLogP2.45
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 78318705) is 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone is CC(=O)c1c(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 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone?
The InChIKey is SXHLBMMBDLAPNK-DJEYIWCMSA-N. The full InChI is InChI=1S/C25H25F2N3O6/c1-12(31)20-22-17(29-25(20)36-19-11-35-23-18(32)10-34-24(19)23)3-2-16(28-22)21-14(26)8-13(9-15(21)27)30-4-6-33-7-5-30/h2-3,8-9,18-19,23-24,29,32H,4-7,10-11H2,1H3/t18-,19-,23-,24-/m1/s1.
What are the key properties of 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone?
1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 501.49 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 78318705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).