(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C26H23ClN2O4 — CID 166813350

IUPAC(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCc1c(OC2CO[C@@H]3C(O)CO[C@H]23)[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C26H23ClN2O4/c1-14-22-19(28-26(14)33-21-13-32-24-20(30)12-31-25(21)24)11-18(27)23(29-22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,20-21,24-25,28,30H,12-13H2,1H3/t20?,21?,24-,25-/m1/s1
InChIKeyAUAXRDLQVWAHDN-IVTPUCCMSA-N
MW462.93 g/mol
LogP4.76
Rot. Bonds4

About (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 166813350) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID166813350
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCc1c(OC2CO[C@@H]3C(O)CO[C@H]23)[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C26H23ClN2O4/c1-14-22-19(28-26(14)33-21-13-32-24-20(30)12-31-25(21)24)11-18(27)23(29-22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,20-21,24-25,28,30H,12-13H2,1H3/t20?,21?,24-,25-/m1/s1
InChIKeyAUAXRDLQVWAHDN-IVTPUCCMSA-N
XLogP4.76
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-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

(3aR,6aR)-6-[[6-chloro-3-cyclopropyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813337
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908928
(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-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
(3R,3aS,6S,6aS)-6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)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 118424609
6-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)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 123765691
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(2-hydroxy-3-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 137142867
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424674
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(2-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 90067402
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
6-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]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 123446221
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 166813350) is (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Cc1c(OC2CO[C@@H]3C(O)CO[C@H]23)[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)nc12.
What is the InChIKey of (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is AUAXRDLQVWAHDN-IVTPUCCMSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-14-22-19(28-26(14)33-21-13-32-24-20(30)12-31-25(21)24)11-18(27)23(29-22)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,20-21,24-25,28,30H,12-13H2,1H3/t20?,21?,24-,25-/m1/s1.
What are the key properties of (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 462.93 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 166813350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).