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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

C31H33ClN4O10 — CID 162426166

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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C31H33ClN4O10/c32-18-9-19-29(36-31(34-19)46-23-13-45-27-22(40)12-44-28(23)27)35-24(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)30(43)33-10-20(38)25(41)26(42)21(39)11-37/h1-9,20-23,25-28,37-42H,10-13H2,(H,33,43)(H,34,35,36)/t20-,21+,22+,23+,25+,26+,27+,28+/m0/s1
InChIKeySBIONGQZOWFLPS-LLZXIWEISA-N
MW657.08 g/mol
LogP0.02
Rot. Bonds11

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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 162426166) has the molecular formula C31H33ClN4O10 and a molecular weight of 657.08 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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID162426166
Molecular FormulaC31H33ClN4O10
Molecular Weight657.08 g/mol
Exact Mass656.19
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C31H33ClN4O10/c32-18-9-19-29(36-31(34-19)46-23-13-45-27-22(40)12-44-28(23)27)35-24(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)30(43)33-10-20(38)25(41)26(42)21(39)11-37/h1-9,20-23,25-28,37-42H,10-13H2,(H,33,43)(H,34,35,36)/t20-,21+,22+,23+,25+,26+,27+,28+/m0/s1
InChIKeySBIONGQZOWFLPS-LLZXIWEISA-N
XLogP0.02
TPSA219.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 50.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide 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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 162426166) 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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)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 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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is SBIONGQZOWFLPS-LLZXIWEISA-N. The full InChI is InChI=1S/C31H33ClN4O10/c32-18-9-19-29(36-31(34-19)46-23-13-45-27-22(40)12-44-28(23)27)35-24(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)30(43)33-10-20(38)25(41)26(42)21(39)11-37/h1-9,20-23,25-28,37-42H,10-13H2,(H,33,43)(H,34,35,36)/t20-,21+,22+,23+,25+,26+,27+,28+/m0/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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide has a molecular weight of 657.08 g/mol, XLogP of 0.02, 11 rotatable bonds, 8 hydrogen bond donors, and 12 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]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 162426166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).