5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one

C26H23ClF2N4O5 — CID 159190386

IUPAC5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)ccc1=O
InChIInChI=1S/C26H23ClF2N4O5/c1-33-9-12(2-5-22(33)35)13-6-16(28)14(17(29)7-13)3-4-18-15(27)8-19-25(30-18)32-26(31-19)38-21-11-37-23-20(34)10-36-24(21)23/h2,5-9,20-21,23-24,34H,3-4,10-11H2,1H3,(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyKNZYQKCPVFMONF-LUGTWXOSSA-N
MW544.94 g/mol
LogP2.95
Rot. Bonds6

About 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one

5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one (PubChem CID 159190386) has the molecular formula C26H23ClF2N4O5 and a molecular weight of 544.94 g/mol. Its IUPAC name is 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one
PubChem CID159190386
Molecular FormulaC26H23ClF2N4O5
Molecular Weight544.94 g/mol
Exact Mass544.13
IUPAC Name5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)ccc1=O
InChIInChI=1S/C26H23ClF2N4O5/c1-33-9-12(2-5-22(33)35)13-6-16(28)14(17(29)7-13)3-4-18-15(27)8-19-25(30-18)32-26(31-19)38-21-11-37-23-20(34)10-36-24(21)23/h2,5-9,20-21,23-24,34H,3-4,10-11H2,1H3,(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyKNZYQKCPVFMONF-LUGTWXOSSA-N
XLogP2.95
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.94
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(3-methoxypropoxy)phenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 160905673
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(1-methylpiperidin-3-yl)oxyphenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 162112783
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159899768
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158929545
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)phenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 161425200
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(5-chloro-2-fluoro-3-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159174504
N-[4-[2-[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]ethyl]phenyl]acetamide
CID 148860458
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158227667
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[5-(dimethylamino)furan-2-yl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 160687212
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[(3R,3aR,6R,6aS)-3-[6-chloro-5-[2-(2,6-difluorophenyl)ethyl]-3-methylimidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;[(3R,3aR,6R,6aS)-3-(5,6-dichloro-3-methylimidazo[4,5-b]pyridin-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane;(2,6-difluorophenyl)methanamine
CID 161419538
(3R,3aR,6R,6aR)-6-[(5-benzyl-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 159710766
(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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one (CID 159190386) is 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one is Cn1cc(-c2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)ccc1=O.
What is the InChIKey of 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one?
The InChIKey is KNZYQKCPVFMONF-LUGTWXOSSA-N. The full InChI is InChI=1S/C26H23ClF2N4O5/c1-33-9-12(2-5-22(33)35)13-6-16(28)14(17(29)7-13)3-4-18-15(27)8-19-25(30-18)32-26(31-19)38-21-11-37-23-20(34)10-36-24(21)23/h2,5-9,20-21,23-24,34H,3-4,10-11H2,1H3,(H,30,31,32)/t20-,21-,23-,24-/m1/s1.
What are the key properties of 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one?
5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one has a molecular weight of 544.94 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[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]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 159190386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).