2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C25H21F2N3O5 — CID 118243553

IUPAC2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(C4=CCOCC4)cc3F)nc12
InChIInChI=1S/C25H21F2N3O5/c26-15-7-13(12-3-5-32-6-4-12)8-16(27)21(15)17-1-2-18-22(29-17)14(9-28)25(30-18)35-20-11-34-23-19(31)10-33-24(20)23/h1-3,7-8,19-20,23-24,30-31H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1
InChIKeyGMDXORRNMZIJTE-FAYOUJPWSA-N
MW481.46 g/mol
LogP3.09
Rot. Bonds4

About 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 118243553) has the molecular formula C25H21F2N3O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID118243553
Molecular FormulaC25H21F2N3O5
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(C4=CCOCC4)cc3F)nc12
InChIInChI=1S/C25H21F2N3O5/c26-15-7-13(12-3-5-32-6-4-12)8-16(27)21(15)17-1-2-18-22(29-17)14(9-28)25(30-18)35-20-11-34-23-19(31)10-33-24(20)23/h1-3,7-8,19-20,23-24,30-31H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1
InChIKeyGMDXORRNMZIJTE-FAYOUJPWSA-N
XLogP3.09
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 118243553) is 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2ccc(-c3c(F)cc(C4=CCOCC4)cc3F)nc12.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is GMDXORRNMZIJTE-FAYOUJPWSA-N. The full InChI is InChI=1S/C25H21F2N3O5/c26-15-7-13(12-3-5-32-6-4-12)8-16(27)21(15)17-1-2-18-22(29-17)14(9-28)25(30-18)35-20-11-34-23-19(31)10-33-24(20)23/h1-3,7-8,19-20,23-24,30-31H,4-6,10-11H2/t19-,20-,23-,24-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 481.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 118243553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).