(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

C26H29ClF2N4O5 — CID 162112783

IUPAC(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
SMILESCN1CCCC(Oc2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)C1
InChIInChI=1S/C26H29ClF2N4O5/c1-33-6-2-3-13(10-33)37-14-7-17(28)15(18(29)8-14)4-5-19-16(27)9-20-25(30-19)32-26(31-20)38-22-12-36-23-21(34)11-35-24(22)23/h7-9,13,21-24,34H,2-6,10-12H2,1H3,(H,30,31,32)/t13?,21-,22-,23-,24-/m1/s1
InChIKeyZGJHQAKAULCXKL-KPEYLZKGSA-N
MW550.99 g/mol
LogP3.05
Rot. Bonds7

About (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

(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 (PubChem CID 162112783) has the molecular formula C26H29ClF2N4O5 and a molecular weight of 550.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162112783
Molecular FormulaC26H29ClF2N4O5
Molecular Weight550.99 g/mol
Exact Mass550.18
IUPAC Name(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
SMILESCN1CCCC(Oc2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)C1
InChIInChI=1S/C26H29ClF2N4O5/c1-33-6-2-3-13(10-33)37-14-7-17(28)15(18(29)8-14)4-5-19-16(27)9-20-25(30-19)32-26(31-20)38-22-12-36-23-21(34)11-35-24(22)23/h7-9,13,21-24,34H,2-6,10-12H2,1H3,(H,30,31,32)/t13?,21-,22-,23-,24-/m1/s1
InChIKeyZGJHQAKAULCXKL-KPEYLZKGSA-N
XLogP3.05
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.99
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[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
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
(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-[(7-fluoro-5-piperidin-4-yloxy-2,3-dihydro-1H-inden-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159863448
(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
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 161492256
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-[(2,6-difluoro-4-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391252
(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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCC(Oc2cc(F)c(CCc3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)C1.
What is the InChIKey of (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?
The InChIKey is ZGJHQAKAULCXKL-KPEYLZKGSA-N. The full InChI is InChI=1S/C26H29ClF2N4O5/c1-33-6-2-3-13(10-33)37-14-7-17(28)15(18(29)8-14)4-5-19-16(27)9-20-25(30-19)32-26(31-20)38-22-12-36-23-21(34)11-35-24(22)23/h7-9,13,21-24,34H,2-6,10-12H2,1H3,(H,30,31,32)/t13?,21-,22-,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.99 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162112783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).