About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid (PubChem CID 159344549) has the molecular formula C138H171Cl2F8N13O26S3
and a molecular weight of 2747.04 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid.
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid?
The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid (CID 159344549) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid.
What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid?
The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid is CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(Cl)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(-c3ccc(F)cc3)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(Cl)c21.C[C@@]1(N)CNc2c1cc([C@](C)(O)CCC(=O)c1ccc(OC3CC3)c(OC3CC3)c1)nc2-c1ccc(F)cc1.O=C(O)c1ccc(OC2CC2)c(OC2CC2)c1.
What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid?
The InChIKey is LGOBIEDJSXLVQY-IAHJACPRSA-N. The full InChI is InChI=1S/C40H47F4N3O7S.C34H43ClF3N3O7S.C31H34FN3O4.C20H33ClN4O4S.C13H14O4/c1-36(2,3)54-35(49)47-22-38(7,46-55(51)37(4,5)6)28-21-32(45-33(34(28)47)23-8-11-25(41)12-9-23)39(50,40(42,43)44)19-18-29(48)24-10-17-30(52-26-13-14-26)31(20-24)53-27-15-16-27;1-30(2,3)48-29(43)41-18-32(7,40-49(45)31(4,5)6)22-17-26(39-28(35)27(22)41)33(44,34(36,37)38)15-14-23(42)19-8-13-24(46-20-9-10-20)25(16-19)47-21-11-12-21;1-30(33)17-34-29-23(30)16-27(35-28(29)18-3-6-20(32)7-4-18)31(2,37)14-13-24(36)19-5-12-25(38-21-8-9-21)26(15-19)39-22-10-11-22;1-17(2,3)29-16(26)25-11-19(7,24-30(28)18(4,5)6)12-9-13(20(8,27)10-22)23-15(21)14(12)25;14-13(15)8-1-6-11(16-9-2-3-9)12(7-8)17-10-4-5-10/h8-12,17,20-21,26-27,46,50H,13-16,18-19,22H2,1-7H3;8,13,16-17,20-21,40,44H,9-12,14-15,18H2,1-7H3;3-7,12,15-16,21-22,34,37H,8-11,13-14,17,33H2,1-2H3;9,24,27H,10-11,22H2,1-8H3;1,6-7,9-10H,2-5H2,(H,14,15)/t38-,39-,55?;32-,33-,49?;30-,31-;19-,20-,30?;/m1111./s1.
What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid has a molecular weight of 2747.04 g/mol, XLogP of 26.49, 42 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(3,4-dicyclopropyloxyphenyl)-4-hydroxypentan-1-one;tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid is sourced from PubChem (CID 159344549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).