[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol

C158H158F9N19O27S6 — CID 159532706

IUPAC[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol
SMILESCO[C@@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CO[C@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3F)cc2)cc1.[H]N=S(=O)(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1)N(C)C
InChIInChI=1S/2C27H28FN3O5S.C26H24F3N3O4S.C26H25F2N3O4S.C26H27FN4O4S.C26H26FN3O5S/c2*1-34-27-23(14-32)35-15-24(27)36-25-13-22-21(29-25)12-20(28)26(30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)31-37(2,3)33;1-37(2,34)32-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(31-25)12-24(30-20)36-23-14-35-22(13-33)26(23,28)29;1-36(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)26-19(27)11-20-21(30-26)12-24(29-20)35-23-14-34-22(13-32)25(23)28;1-31(2)36(28,33)21-9-7-17(8-10-21)16-3-5-18(6-4-16)26-22(27)12-23-24(30-26)13-25(29-23)35-20-11-19(14-32)34-15-20;1-36(2,33)30-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(29-25)12-24(28-20)35-23-14-34-22(13-31)26(23)32/h2*4-13,23-24,27,29,32H,14-15H2,1-3H3;3-12,22-23,30,33H,13-14H2,1-2H3;3-12,22-23,25,29,32H,13-14H2,1-2H3;3-10,12-13,19-20,28-29,32H,11,14-15H2,1-2H3;3-12,22-23,26,28,31-32H,13-14H2,1-2H3/t23-,24-,27+;23-,24-,27-;22-,23-;22-,23-,25-;19-,20-,36?;22-,23-,26-/m111101/s1
InChIKeyMDEWGWOWEODQNB-KUMMYPBRSA-N
MW3118.49 g/mol
LogP27.48
Rot. Bonds39

About [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol

[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol (PubChem CID 159532706) has the molecular formula C158H158F9N19O27S6 and a molecular weight of 3118.49 g/mol. Its IUPAC name is [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol
PubChem CID159532706
Molecular FormulaC158H158F9N19O27S6
Molecular Weight3118.49 g/mol
Exact Mass3115.98
IUPAC Name[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol
SMILESCO[C@@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CO[C@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3F)cc2)cc1.[H]N=S(=O)(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1)N(C)C
InChIInChI=1S/2C27H28FN3O5S.C26H24F3N3O4S.C26H25F2N3O4S.C26H27FN4O4S.C26H26FN3O5S/c2*1-34-27-23(14-32)35-15-24(27)36-25-13-22-21(29-25)12-20(28)26(30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)31-37(2,3)33;1-37(2,34)32-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(31-25)12-24(30-20)36-23-14-35-22(13-33)26(23,28)29;1-36(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)26-19(27)11-20-21(30-26)12-24(29-20)35-23-14-34-22(13-32)25(23)28;1-31(2)36(28,33)21-9-7-17(8-10-21)16-3-5-18(6-4-16)26-22(27)12-23-24(30-26)13-25(29-23)35-20-11-19(14-32)34-15-20;1-36(2,33)30-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(29-25)12-24(28-20)35-23-14-34-22(13-31)26(23)32/h2*4-13,23-24,27,29,32H,14-15H2,1-3H3;3-12,22-23,30,33H,13-14H2,1-2H3;3-12,22-23,25,29,32H,13-14H2,1-2H3;3-10,12-13,19-20,28-29,32H,11,14-15H2,1-2H3;3-12,22-23,26,28,31-32H,13-14H2,1-2H3/t23-,24-,27+;23-,24-,27-;22-,23-;22-,23-,25-;19-,20-,36?;22-,23-,26-/m111101/s1
InChIKeyMDEWGWOWEODQNB-KUMMYPBRSA-N
XLogP27.48
TPSA634.22 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003118.49
LogP ≤ 527.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Analyze [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol with MolForge

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Related Compounds

(2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 130378156
[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 159539038
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-2,6-difluorophenyl]-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 118908956
[(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 139468439
(3R,3aR,6R,6aR)-6-[[5-[4-[4-(N,S-dimethylsulfonimidoyl)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 118908488
[5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane
CID 145357762
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]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 118908862
[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
CID 145403780
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-(5-methylsulfonyl-2-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 118908980
[(3R,3aR,6R,6aR)-3-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate;(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[1-[4-[2-[[(3R,3aR,6R,6aR)-6-(2-methylpropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclopropyl]methyl 2-methylpropanoate;(2R,3S,5R)-5-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 161045357
[(4S)-4-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 145357520
[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 138494010

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol (CID 159532706) is [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol is CO[C@@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CO[C@H]1[C@@H](CO)OC[C@H]1Oc1cc2nc(-c3ccc(-c4ccc(N=S(C)(C)=O)cc4)cc3)c(F)cc2[nH]1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5F)[nH]c4cc3F)cc2)cc1.CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3F)cc2)cc1.[H]N=S(=O)(c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H](CO)C5)[nH]c4cc3F)cc2)cc1)N(C)C.
What is the InChIKey of [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol?
The InChIKey is MDEWGWOWEODQNB-KUMMYPBRSA-N. The full InChI is InChI=1S/2C27H28FN3O5S.C26H24F3N3O4S.C26H25F2N3O4S.C26H27FN4O4S.C26H26FN3O5S/c2*1-34-27-23(14-32)35-15-24(27)36-25-13-22-21(29-25)12-20(28)26(30-22)18-6-4-16(5-7-18)17-8-10-19(11-9-17)31-37(2,3)33;1-37(2,34)32-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(31-25)12-24(30-20)36-23-14-35-22(13-33)26(23,28)29;1-36(2,33)31-18-9-7-16(8-10-18)15-3-5-17(6-4-15)26-19(27)11-20-21(30-26)12-24(29-20)35-23-14-34-22(13-32)25(23)28;1-31(2)36(28,33)21-9-7-17(8-10-21)16-3-5-18(6-4-16)26-22(27)12-23-24(30-26)13-25(29-23)35-20-11-19(14-32)34-15-20;1-36(2,33)30-18-9-7-16(8-10-18)15-3-5-17(6-4-15)25-19(27)11-20-21(29-25)12-24(28-20)35-23-14-34-22(13-31)26(23)32/h2*4-13,23-24,27,29,32H,14-15H2,1-3H3;3-12,22-23,30,33H,13-14H2,1-2H3;3-12,22-23,25,29,32H,13-14H2,1-2H3;3-10,12-13,19-20,28-29,32H,11,14-15H2,1-2H3;3-12,22-23,26,28,31-32H,13-14H2,1-2H3/t23-,24-,27+;23-,24-,27-;22-,23-;22-,23-,25-;19-,20-,36?;22-,23-,26-/m111101/s1.
What are the key properties of [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol?
[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol has a molecular weight of 3118.49 g/mol, XLogP of 27.48, 39 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol is sourced from PubChem (CID 159532706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).