(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

C19H17Cl2FN4O4 — CID 159174504

IUPAC(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(CCc3cc(Cl)cnc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C19H17Cl2FN4O4/c20-9-3-8(17(22)23-5-9)1-2-11-10(21)4-12-18(24-11)26-19(25-12)30-14-7-29-15-13(27)6-28-16(14)15/h3-5,13-16,27H,1-2,6-7H2,(H,24,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyKMCKNUVXXZQUKZ-KLHDSHLOSA-N
MW455.27 g/mol
LogP2.49
Rot. Bonds5

About (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

(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 (PubChem CID 159174504) has the molecular formula C19H17Cl2FN4O4 and a molecular weight of 455.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159174504
Molecular FormulaC19H17Cl2FN4O4
Molecular Weight455.27 g/mol
Exact Mass454.06
IUPAC Name(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(CCc3cc(Cl)cnc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C19H17Cl2FN4O4/c20-9-3-8(17(22)23-5-9)1-2-11-10(21)4-12-18(24-11)26-19(25-12)30-14-7-29-15-13(27)6-28-16(14)15/h3-5,13-16,27H,1-2,6-7H2,(H,24,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyKMCKNUVXXZQUKZ-KLHDSHLOSA-N
XLogP2.49
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-[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-(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
(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-[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
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-[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
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-[(3,5-difluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737793
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(CCc3cc(Cl)cnc3F)c(Cl)cc2[nH]1.
What is the InChIKey of (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?
The InChIKey is KMCKNUVXXZQUKZ-KLHDSHLOSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O4/c20-9-3-8(17(22)23-5-9)1-2-11-10(21)4-12-18(24-11)26-19(25-12)30-14-7-29-15-13(27)6-28-16(14)15/h3-5,13-16,27H,1-2,6-7H2,(H,24,25,26)/t13-,14-,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159174504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).