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

C26H22ClN7O4 — CID 118424648

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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(-c3ccc(-c4ccc(Cn5ncnn5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H22ClN7O4/c27-18-9-19-25(32-26(30-19)38-21-12-37-23-20(35)11-36-24(21)23)31-22(18)17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-34-29-13-28-33-34/h1-9,13,20-21,23-24,35H,10-12H2,(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyQVGAATQHUZINPB-LUGTWXOSSA-N
MW531.96 g/mol
LogP2.89
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118424648) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118424648
Molecular FormulaC26H22ClN7O4
Molecular Weight531.96 g/mol
Exact Mass531.14
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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(-c3ccc(-c4ccc(Cn5ncnn5)cc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H22ClN7O4/c27-18-9-19-25(32-26(30-19)38-21-12-37-23-20(35)11-36-24(21)23)31-22(18)17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-34-29-13-28-33-34/h1-9,13,20-21,23-24,35H,10-12H2,(H,30,31,32)/t20-,21-,23-,24-/m1/s1
InChIKeyQVGAATQHUZINPB-LUGTWXOSSA-N
XLogP2.89
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.96
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118424648) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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(-c3ccc(-c4ccc(Cn5ncnn5)cc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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 QVGAATQHUZINPB-LUGTWXOSSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c27-18-9-19-25(32-26(30-19)38-21-12-37-23-20(35)11-36-24(21)23)31-22(18)17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-34-29-13-28-33-34/h1-9,13,20-21,23-24,35H,10-12H2,(H,30,31,32)/t20-,21-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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 531.96 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(tetrazol-2-ylmethyl)phenyl]phenyl]-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 118424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).