3-[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-imidazol-2-one

C27H22ClN5O5 — CID 90067388

IUPAC3-[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-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H22ClN5O5/c28-18-11-19-25(32-26(30-19)38-21-13-37-23-20(34)12-36-24(21)23)31-22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-27(33)35/h1-11,20-21,23-24,34H,12-13H2,(H,29,35)(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyQAVIVMPCBMAKTA-LUGTWXOSSA-N
MW531.96 g/mol
LogP3.33
Rot. Bonds5

About 3-[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-imidazol-2-one

3-[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-imidazol-2-one (PubChem CID 90067388) has the molecular formula C27H22ClN5O5 and a molecular weight of 531.96 g/mol. Its IUPAC name is 3-[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-imidazol-2-one.

Molecular Properties

Compound Name3-[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-imidazol-2-one
PubChem CID90067388
Molecular FormulaC27H22ClN5O5
Molecular Weight531.96 g/mol
Exact Mass531.13
IUPAC Name3-[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-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H22ClN5O5/c28-18-11-19-25(32-26(30-19)38-21-13-37-23-20(34)12-36-24(21)23)31-22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-27(33)35/h1-11,20-21,23-24,34H,12-13H2,(H,29,35)(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyQAVIVMPCBMAKTA-LUGTWXOSSA-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 3-[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-imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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-imidazol-2-one?
The IUPAC name of 3-[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-imidazol-2-one (CID 90067388) is 3-[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-imidazol-2-one.
What is the SMILES notation for 3-[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-imidazol-2-one?
The canonical SMILES for 3-[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-imidazol-2-one is O=c1[nH]ccn1-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 3-[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-imidazol-2-one?
The InChIKey is QAVIVMPCBMAKTA-LUGTWXOSSA-N. The full InChI is InChI=1S/C27H22ClN5O5/c28-18-11-19-25(32-26(30-19)38-21-13-37-23-20(34)12-36-24(21)23)31-22(18)16-3-1-14(2-4-16)15-5-7-17(8-6-15)33-10-9-29-27(33)35/h1-11,20-21,23-24,34H,12-13H2,(H,29,35)(H,30,31,32)/t20-,21-,23-,24-/m1/s1.
What are the key properties of 3-[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-imidazol-2-one?
3-[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-imidazol-2-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 3-[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-imidazol-2-one is sourced from PubChem (CID 90067388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).