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

C24H21ClF2N2O5 — CID 118908633

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C24H21ClF2N2O5/c25-13-7-16-17(8-20(28-16)34-19-10-33-23-18(30)9-32-24(19)23)29-22(13)21-14(26)5-12(6-15(21)27)11-1-3-31-4-2-11/h1,5-8,18-19,23-24,28,30H,2-4,9-10H2/t18-,19-,23-,24-/m1/s1
InChIKeyVVCNOKNKKISKNK-DJEYIWCMSA-N
MW490.89 g/mol
LogP3.87
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-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-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118908633) has the molecular formula C24H21ClF2N2O5 and a molecular weight of 490.89 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118908633
Molecular FormulaC24H21ClF2N2O5
Molecular Weight490.89 g/mol
Exact Mass490.11
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C24H21ClF2N2O5/c25-13-7-16-17(8-20(28-16)34-19-10-33-23-18(30)9-32-24(19)23)29-22(13)21-14(26)5-12(6-15(21)27)11-1-3-31-4-2-11/h1,5-8,18-19,23-24,28,30H,2-4,9-10H2/t18-,19-,23-,24-/m1/s1
InChIKeyVVCNOKNKKISKNK-DJEYIWCMSA-N
XLogP3.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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

(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908976
[(2S,4S)-4-[[5-[4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 141639016
(3R,3aR,6R,6aR)-6-[[6-fluoro-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 90435196
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90435211
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-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118243482
AMPK activator 7
CID 118243528
(3R,3aR,6R,6aR)-6-[[5-[4-[5-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2-pyridinyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908742
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908864
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908943
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378335
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 141638995
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-(4-methoxyphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 141639042

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118908633) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-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]2Oc1cc2nc(-c3c(F)cc(C4=CCOCC4)cc3F)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 VVCNOKNKKISKNK-DJEYIWCMSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5/c25-13-7-16-17(8-20(28-16)34-19-10-33-23-18(30)9-32-24(19)23)29-22(13)21-14(26)5-12(6-15(21)27)11-1-3-31-4-2-11/h1,5-8,18-19,23-24,28,30H,2-4,9-10H2/t18-,19-,23-,24-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-1H-pyrrolo[3,2-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-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 490.89 g/mol, XLogP of 3.87, 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-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)-2,6-difluorophenyl]-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 118908633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).