4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile

C25H19ClN4O4 — CID 86684742

IUPAC4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H19ClN4O4/c26-17-9-18-24(30-25(28-18)34-20-12-33-22-19(31)11-32-23(20)22)29-21(17)16-7-5-15(6-8-16)14-3-1-13(10-27)2-4-14/h1-9,19-20,22-23,31H,11-12H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1
InChIKeyXUSVITSHTNZURK-OHUMZHCVSA-N
MW474.90 g/mol
LogP3.72
Rot. Bonds4

About 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile (PubChem CID 86684742) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile
PubChem CID86684742
Molecular FormulaC25H19ClN4O4
Molecular Weight474.90 g/mol
Exact Mass474.11
IUPAC Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H19ClN4O4/c26-17-9-18-24(30-25(28-18)34-20-12-33-22-19(31)11-32-23(20)22)29-21(17)16-7-5-15(6-8-16)14-3-1-13(10-27)2-4-14/h1-9,19-20,22-23,31H,11-12H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1
InChIKeyXUSVITSHTNZURK-OHUMZHCVSA-N
XLogP3.72
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile (CID 86684742) is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile?
The InChIKey is XUSVITSHTNZURK-OHUMZHCVSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c26-17-9-18-24(30-25(28-18)34-20-12-33-22-19(31)11-32-23(20)22)29-21(17)16-7-5-15(6-8-16)14-3-1-13(10-27)2-4-14/h1-9,19-20,22-23,31H,11-12H2,(H,28,29,30)/t19-,20-,22-,23-/m1/s1.
What are the key properties of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile?
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile has a molecular weight of 474.90 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzonitrile is sourced from PubChem (CID 86684742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).