(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

C22H19ClFN5O4 — CID 145389942

IUPAC(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
SMILESN#Cc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3COC4C3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C22H19ClFN5O4/c23-11-5-14-21(29-22(27-14)33-16-8-32-18-15(30)7-31-19(16)18)28-20(11)26-13-2-1-10-3-9(6-25)4-12(24)17(10)13/h3-5,13,15-16,18-19,30H,1-2,7-8H2,(H2,26,27,28,29)/t13-,15+,16+,18?,19?/m0/s1
InChIKeyUJEAFJZICJOUPB-WPDSEBMQSA-N
MW471.88 g/mol
LogP2.63
Rot. Bonds4

About (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

(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 (PubChem CID 145389942) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145389942
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name(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
SMILESN#Cc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3COC4C3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C22H19ClFN5O4/c23-11-5-14-21(29-22(27-14)33-16-8-32-18-15(30)7-31-19(16)18)28-20(11)26-13-2-1-10-3-9(6-25)4-12(24)17(10)13/h3-5,13,15-16,18-19,30H,1-2,7-8H2,(H2,26,27,28,29)/t13-,15+,16+,18?,19?/m0/s1
InChIKeyUJEAFJZICJOUPB-WPDSEBMQSA-N
XLogP2.63
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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-[[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,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
(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
[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
4-[4-[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]phenyl]benzonitrile
CID 86684742
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cc(F)c2c(c1)CC[C@@H]2Nc1nc2nc(O[C@@H]3COC4C3OC[C@H]4O)[nH]c2cc1Cl.
What is the InChIKey of (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?
The InChIKey is UJEAFJZICJOUPB-WPDSEBMQSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c23-11-5-14-21(29-22(27-14)33-16-8-32-18-15(30)7-31-19(16)18)28-20(11)26-13-2-1-10-3-9(6-25)4-12(24)17(10)13/h3-5,13,15-16,18-19,30H,1-2,7-8H2,(H2,26,27,28,29)/t13-,15+,16+,18?,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.88 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145389942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).