(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

C21H19ClF2N4O4 — CID 145072631

IUPAC(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
SMILESO[C@@H]1CO[C@H]2C1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cc(F)cc(F)c43)c(Cl)cc2[nH]1
InChIInChI=1S/C21H19ClF2N4O4/c22-10-5-13-20(28-21(26-13)32-15-7-31-17-14(29)6-30-18(15)17)27-19(10)25-12-2-1-8-3-9(23)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H2,25,26,27,28)/t12-,14+,15+,17?,18+/m0/s1
InChIKeySSFZFAZSPCBSMI-OHTIOOIGSA-N
MW464.86 g/mol
LogP2.89
Rot. Bonds4

About (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

(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 (PubChem CID 145072631) has the molecular formula C21H19ClF2N4O4 and a molecular weight of 464.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145072631
Molecular FormulaC21H19ClF2N4O4
Molecular Weight464.86 g/mol
Exact Mass464.11
IUPAC Name(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
SMILESO[C@@H]1CO[C@H]2C1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cc(F)cc(F)c43)c(Cl)cc2[nH]1
InChIInChI=1S/C21H19ClF2N4O4/c22-10-5-13-20(28-21(26-13)32-15-7-31-17-14(29)6-30-18(15)17)27-19(10)25-12-2-1-8-3-9(23)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H2,25,26,27,28)/t12-,14+,15+,17?,18+/m0/s1
InChIKeySSFZFAZSPCBSMI-OHTIOOIGSA-N
XLogP2.89
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1S)-1-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 145389942
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-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 138617451
(3R,6R)-6-[[6-chloro-5-[[5-[2-(difluoromethoxy)ethoxy]-7-fluoro-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 145389939
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-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 138617728
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(1S)-7-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]-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 138617578
[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]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 130391571
(3S,6R,6aS)-6-[[5-[[(1S)-5-amino-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane;methylsulfinylmethane
CID 145389957
N-[2-[[1-[[2-[[(3R,3aR,6S,6aR)-6-hydroxy-4-methylidene-2,3,3a,5,6,6a-hexahydrothieno[3,2-b]furan-3-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]amino]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 145389923
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[(3R)-4-fluoro-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-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 130391357
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[3-(3-methoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-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 138617620
(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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-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 162144625

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CO[C@H]2C1OC[C@H]2Oc1nc2nc(N[C@H]3CCc4cc(F)cc(F)c43)c(Cl)cc2[nH]1.
What is the InChIKey of (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?
The InChIKey is SSFZFAZSPCBSMI-OHTIOOIGSA-N. The full InChI is InChI=1S/C21H19ClF2N4O4/c22-10-5-13-20(28-21(26-13)32-15-7-31-17-14(29)6-30-18(15)17)27-19(10)25-12-2-1-8-3-9(23)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H2,25,26,27,28)/t12-,14+,15+,17?,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.86 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145072631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).