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]-1H-pyrazol-5-one

C27H22ClN5O5 — CID 90067573

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]-1H-pyrazol-5-one
SMILESO=c1ccn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C27H22ClN5O5/c28-18-11-19-26(31-27(29-19)38-21-13-37-24-20(34)12-36-25(21)24)30-23(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-22(35)32-33/h1-11,20-21,24-25,34H,12-13H2,(H,32,35)(H,29,30,31)/t20-,21-,24-,25-/m1/s1
InChIKeyAOYHCDAEXFVIIZ-OVSMBABESA-N
MW531.96 g/mol
LogP3.33
Rot. Bonds5

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]-1H-pyrazol-5-one

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]-1H-pyrazol-5-one (PubChem CID 90067573) has the molecular formula C27H22ClN5O5 and a molecular weight of 531.96 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]-1H-pyrazol-5-one.

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]-1H-pyrazol-5-one
PubChem CID90067573
Molecular FormulaC27H22ClN5O5
Molecular Weight531.96 g/mol
Exact Mass531.13
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]-1H-pyrazol-5-one
SMILESO=c1ccn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C27H22ClN5O5/c28-18-11-19-26(31-27(29-19)38-21-13-37-24-20(34)12-36-25(21)24)30-23(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-22(35)32-33/h1-11,20-21,24-25,34H,12-13H2,(H,32,35)(H,29,30,31)/t20-,21-,24-,25-/m1/s1
InChIKeyAOYHCDAEXFVIIZ-OVSMBABESA-N
XLogP3.33
TPSA127.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.96
LogP ≤ 53.33
H-Bond Donors ≤ 53
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]-1H-pyrazol-5-one with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
3-[4-[4-[6-chloro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-one
CID 123853919
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
(3R,6R,6aR)-6-[[5-[4-[4-(aminomethyl)phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145017322
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067443
(3S)-1-[4-[2-[[(3R,3aR,6R)-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]pyrrolidin-3-ol
CID 138508979
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropyloxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424719
(3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3,3-difluorocyclobutyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 171924335
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
(3R,3aS,6S,6aS)-6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424609
6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123765691
1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol
CID 138509040

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]-1H-pyrazol-5-one?
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]-1H-pyrazol-5-one (CID 90067573) 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]-1H-pyrazol-5-one.
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]-1H-pyrazol-5-one?
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]-1H-pyrazol-5-one is O=c1ccn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1.
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]-1H-pyrazol-5-one?
The InChIKey is AOYHCDAEXFVIIZ-OVSMBABESA-N. The full InChI is InChI=1S/C27H22ClN5O5/c28-18-11-19-26(31-27(29-19)38-21-13-37-24-20(34)12-36-25(21)24)30-23(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-22(35)32-33/h1-11,20-21,24-25,34H,12-13H2,(H,32,35)(H,29,30,31)/t20-,21-,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]-1H-pyrazol-5-one?
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]-1H-pyrazol-5-one has a molecular weight of 531.96 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 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]-1H-pyrazol-5-one is sourced from PubChem (CID 90067573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).