(3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C21H21ClN4O4 — CID 161350454

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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(CC3CCc4cccnc43)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4O4/c22-12-7-14-20(24-13(12)6-11-4-3-10-2-1-5-23-17(10)11)26-21(25-14)30-16-9-29-18-15(27)8-28-19(16)18/h1-2,5,7,11,15-16,18-19,27H,3-4,6,8-9H2,(H,24,25,26)/t11?,15-,16-,18-,19-/m1/s1
InChIKeyVNWAHVQOCLFJAF-CRMOAYDWSA-N
MW428.88 g/mol
LogP2.18
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 161350454) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID161350454
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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(CC3CCc4cccnc43)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN4O4/c22-12-7-14-20(24-13(12)6-11-4-3-10-2-1-5-23-17(10)11)26-21(25-14)30-16-9-29-18-15(27)8-28-19(16)18/h1-2,5,7,11,15-16,18-19,27H,3-4,6,8-9H2,(H,24,25,26)/t11?,15-,16-,18-,19-/m1/s1
InChIKeyVNWAHVQOCLFJAF-CRMOAYDWSA-N
XLogP2.18
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-[(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-[[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
(3R,6R,6aR)-6-[[6-chloro-5-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737407
(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
[1-[[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]methyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 161241688
(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)-6-[[6-chloro-5-[(1-phenylpiperidin-4-yl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737380
(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-(4-cyclopropyloxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424719
(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-[[(1S)-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145072631
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 161350454) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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(CC3CCc4cccnc43)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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 VNWAHVQOCLFJAF-CRMOAYDWSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c22-12-7-14-20(24-13(12)6-11-4-3-10-2-1-5-23-17(10)11)26-21(25-14)30-16-9-29-18-15(27)8-28-19(16)18/h1-2,5,7,11,15-16,18-19,27H,3-4,6,8-9H2,(H,24,25,26)/t11?,15-,16-,18-,19-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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 428.88 g/mol, XLogP of 2.18, 4 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-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylmethyl)-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 161350454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).