(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride

C172H216Cl8F8N38O16S2 — CID 157348381

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(C)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CS(=O)(=O)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C32H44N6O4S.C30H38Cl2N6O2.C28H34Cl2N6O2.C28H33ClF3N7O4S.C28H34ClF3N6O2.C26H32ClF2N7O2.ClH/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;1-44(42,43)38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-15(2)37(9-4-3-5-24-35-21-12-18(28(30,31)32)19(29)13-22(21)36-24)14-16-11-23(26(40)25(16)39)38-10-7-17-20(33)6-8-34-27(17)38;1-26(28,29)16-10-18-19(11-17(16)27)34-21(33-18)5-3-4-7-35(2)12-14-9-20(23(38)22(14)37)36-8-6-15-24(30)31-13-32-25(15)36;/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);6-8,10,12-13,15-16,23,25-26,39-40H,3-5,9,11,14H2,1-2H3,(H2,33,34)(H,35,36);6,8,10-11,13-14,20,22-23,37-38H,3-5,7,9,12H2,1-2H3,(H,33,34)(H2,30,31,32);1H/t21-,27-,29-,30+;19-,26-,28-,29+;17-,24-,26-,27+;15-,22-,24-,25+;16-,23-,25-,26+;14-,20-,22-,23+;/m111111./s1
InChIKeyZXOORYKCONBSMB-YCQKIBINSA-N
MW3571.61 g/mol
LogP28.13
Rot. Bonds61

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride (PubChem CID 157348381) has the molecular formula C172H216Cl8F8N38O16S2 and a molecular weight of 3571.61 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride
PubChem CID157348381
Molecular FormulaC172H216Cl8F8N38O16S2
Molecular Weight3571.61 g/mol
Exact Mass3565.41
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(C)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CS(=O)(=O)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C32H44N6O4S.C30H38Cl2N6O2.C28H34Cl2N6O2.C28H33ClF3N7O4S.C28H34ClF3N6O2.C26H32ClF2N7O2.ClH/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;1-44(42,43)38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-15(2)37(9-4-3-5-24-35-21-12-18(28(30,31)32)19(29)13-22(21)36-24)14-16-11-23(26(40)25(16)39)38-10-7-17-20(33)6-8-34-27(17)38;1-26(28,29)16-10-18-19(11-17(16)27)34-21(33-18)5-3-4-7-35(2)12-14-9-20(23(38)22(14)37)36-8-6-15-24(30)31-13-32-25(15)36;/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);6-8,10,12-13,15-16,23,25-26,39-40H,3-5,9,11,14H2,1-2H3,(H2,33,34)(H,35,36);6,8,10-11,13-14,20,22-23,37-38H,3-5,7,9,12H2,1-2H3,(H,33,34)(H2,30,31,32);1H/t21-,27-,29-,30+;19-,26-,28-,29+;17-,24-,26-,27+;15-,22-,24-,25+;16-,23-,25-,26+;14-,20-,22-,23+;/m111111./s1
InChIKeyZXOORYKCONBSMB-YCQKIBINSA-N
XLogP28.13
TPSA738.00 Ų
H-Bond Donors21
H-Bond Acceptors46
Rotatable Bonds61
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003571.61
LogP ≤ 528.13
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1046

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride (CID 157348381) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride is CC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(C)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CS(=O)(=O)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is ZXOORYKCONBSMB-YCQKIBINSA-N. The full InChI is InChI=1S/C32H44N6O4S.C30H38Cl2N6O2.C28H34Cl2N6O2.C28H33ClF3N7O4S.C28H34ClF3N6O2.C26H32ClF2N7O2.ClH/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;1-44(42,43)38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-15(2)37(9-4-3-5-24-35-21-12-18(28(30,31)32)19(29)13-22(21)36-24)14-16-11-23(26(40)25(16)39)38-10-7-17-20(33)6-8-34-27(17)38;1-26(28,29)16-10-18-19(11-17(16)27)34-21(33-18)5-3-4-7-35(2)12-14-9-20(23(38)22(14)37)36-8-6-15-24(30)31-13-32-25(15)36;/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);6-8,10,12-13,15-16,23,25-26,39-40H,3-5,9,11,14H2,1-2H3,(H2,33,34)(H,35,36);6,8,10-11,13-14,20,22-23,37-38H,3-5,7,9,12H2,1-2H3,(H,33,34)(H2,30,31,32);1H/t21-,27-,29-,30+;19-,26-,28-,29+;17-,24-,26-,27+;15-,22-,24-,25+;16-,23-,25-,26+;14-,20-,22-,23+;/m111111./s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 3571.61 g/mol, XLogP of 28.13, 61 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(1,1-difluoroethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]cyclopentane-1,2-diol;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 157348381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).