(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

C19H18ClN3O4 — CID 159710766

IUPAC(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(Cc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C19H18ClN3O4/c20-11-7-13-18(21-12(11)6-10-4-2-1-3-5-10)23-19(22-13)27-15-9-26-16-14(24)8-25-17(15)16/h1-5,7,14-17,24H,6,8-9H2,(H,21,22,23)/t14-,15-,16-,17-/m1/s1
InChIKeyPYCFKMPFRBLZCV-QBPKDAKJSA-N
MW387.82 g/mol
LogP2.11
Rot. Bonds4

About (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

(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 (PubChem CID 159710766) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159710766
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(Cc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C19H18ClN3O4/c20-11-7-13-18(21-12(11)6-10-4-2-1-3-5-10)23-19(22-13)27-15-9-26-16-14(24)8-25-17(15)16/h1-5,7,14-17,24H,6,8-9H2,(H,21,22,23)/t14-,15-,16-,17-/m1/s1
InChIKeyPYCFKMPFRBLZCV-QBPKDAKJSA-N
XLogP2.11
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391425
(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-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;acetylene;ethanol
CID 144579716
(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-(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,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
N-[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]benzamide
CID 130391381
(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-(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
6-[[6-chloro-5-(3-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123710273
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(1-phenylpiperidin-4-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 130391612

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(Cc3ccccc3)c(Cl)cc2[nH]1.
What is the InChIKey of (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?
The InChIKey is PYCFKMPFRBLZCV-QBPKDAKJSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-11-7-13-18(21-12(11)6-10-4-2-1-3-5-10)23-19(22-13)27-15-9-26-16-14(24)8-25-17(15)16/h1-5,7,14-17,24H,6,8-9H2,(H,21,22,23)/t14-,15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 387.82 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159710766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).