2-[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]phenyl]-2-methylpropane-1,3-diol

C28H28ClN3O6 — CID 90067219

IUPAC2-[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]phenyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O6/c1-28(13-33,14-34)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)38-22-12-37-24-21(35)11-36-25(22)24/h2-10,21-22,24-25,33-35H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1
InChIKeyOFHSGGLYYDIHQU-WMMXXEOUSA-N
MW538.00 g/mol
LogP3.09
Rot. Bonds7

About 2-[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]phenyl]-2-methylpropane-1,3-diol

2-[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]phenyl]-2-methylpropane-1,3-diol (PubChem CID 90067219) has the molecular formula C28H28ClN3O6 and a molecular weight of 538.00 g/mol. Its IUPAC name is 2-[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]phenyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[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]phenyl]-2-methylpropane-1,3-diol
PubChem CID90067219
Molecular FormulaC28H28ClN3O6
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Name2-[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]phenyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O6/c1-28(13-33,14-34)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)38-22-12-37-24-21(35)11-36-25(22)24/h2-10,21-22,24-25,33-35H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1
InChIKeyOFHSGGLYYDIHQU-WMMXXEOUSA-N
XLogP3.09
TPSA129.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[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]phenyl]-2-methylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]phenyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[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]phenyl]-2-methylpropane-1,3-diol (CID 90067219) is 2-[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]phenyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[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]phenyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[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]phenyl]-2-methylpropane-1,3-diol is CC(CO)(CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 2-[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]phenyl]-2-methylpropane-1,3-diol?
The InChIKey is OFHSGGLYYDIHQU-WMMXXEOUSA-N. The full InChI is InChI=1S/C28H28ClN3O6/c1-28(13-33,14-34)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)38-22-12-37-24-21(35)11-36-25(22)24/h2-10,21-22,24-25,33-35H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1.
What are the key properties of 2-[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]phenyl]-2-methylpropane-1,3-diol?
2-[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]phenyl]-2-methylpropane-1,3-diol has a molecular weight of 538.00 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]phenyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 90067219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).