4-[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]pyrrolidin-2-one

C28H25ClN4O5 — CID 118424651

IUPAC4-[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]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)CN1
InChIInChI=1S/C28H25ClN4O5/c29-19-10-20-27(33-28(31-20)38-22-13-37-25-21(34)12-36-26(22)25)32-24(19)17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-9-23(35)30-11-18/h1-8,10,18,21-22,25-26,34H,9,11-13H2,(H,30,35)(H,31,32,33)/t18?,21-,22-,25-,26-/m1/s1
InChIKeyGBBIPZGJBBBYGY-LVBPBWBDSA-N
MW532.98 g/mol
LogP3.45
Rot. Bonds5

About 4-[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]pyrrolidin-2-one

4-[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]pyrrolidin-2-one (PubChem CID 118424651) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is 4-[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]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[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]pyrrolidin-2-one
PubChem CID118424651
Molecular FormulaC28H25ClN4O5
Molecular Weight532.98 g/mol
Exact Mass532.15
IUPAC Name4-[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]pyrrolidin-2-one
SMILESO=C1CC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)CN1
InChIInChI=1S/C28H25ClN4O5/c29-19-10-20-27(33-28(31-20)38-22-13-37-25-21(34)12-36-26(22)25)32-24(19)17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-9-23(35)30-11-18/h1-8,10,18,21-22,25-26,34H,9,11-13H2,(H,30,35)(H,31,32,33)/t18?,21-,22-,25-,26-/m1/s1
InChIKeyGBBIPZGJBBBYGY-LVBPBWBDSA-N
XLogP3.45
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[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]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]pyrrolidin-2-one?
The IUPAC name of 4-[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]pyrrolidin-2-one (CID 118424651) is 4-[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]pyrrolidin-2-one.
What is the SMILES notation for 4-[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]pyrrolidin-2-one?
The canonical SMILES for 4-[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]pyrrolidin-2-one is O=C1CC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)CN1.
What is the InChIKey of 4-[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]pyrrolidin-2-one?
The InChIKey is GBBIPZGJBBBYGY-LVBPBWBDSA-N. The full InChI is InChI=1S/C28H25ClN4O5/c29-19-10-20-27(33-28(31-20)38-22-13-37-25-21(34)12-36-26(22)25)32-24(19)17-7-5-15(6-8-17)14-1-3-16(4-2-14)18-9-23(35)30-11-18/h1-8,10,18,21-22,25-26,34H,9,11-13H2,(H,30,35)(H,31,32,33)/t18?,21-,22-,25-,26-/m1/s1.
What are the key properties of 4-[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]pyrrolidin-2-one?
4-[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]pyrrolidin-2-one has a molecular weight of 532.98 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]pyrrolidin-2-one is sourced from PubChem (CID 118424651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).