About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid (PubChem CID 159899647) has the molecular formula C130H160Cl2F11N13O26S3
and a molecular weight of 2696.86 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid (CID 159899647) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid is CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(Cl)c21.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(Cl)n2)N(C(=O)OC(C)(C)C)C[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)ccc1OC1CC1.COc1cc(C(=O)O)ccc1OC1CC1.
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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid?
The InChIKey is NVUFCWKICISWCN-QMVHBQOMSA-N. The full InChI is InChI=1S/C38H45F4N3O7S.C32H41ClF3N3O7S.C29H29F4N3O4.C20H33ClN4O4S.C11H12O4/c1-34(2,3)52-33(47)45-21-36(7,44-53(49)35(4,5)6)26-20-30(43-31(32(26)45)22-9-12-24(39)13-10-22)37(48,38(40,41)42)18-17-27(46)23-11-16-28(29(19-23)50-8)51-25-14-15-25;1-28(2,3)46-27(41)39-17-30(7,38-47(43)29(4,5)6)20-16-24(37-26(33)25(20)39)31(42,32(34,35)36)14-13-21(40)18-9-12-22(23(15-18)44-8)45-19-10-11-19;1-27(34)15-35-26-20(27)14-24(36-25(26)16-3-6-18(30)7-4-16)28(38,29(31,32)33)12-11-21(37)17-5-10-22(23(13-17)39-2)40-19-8-9-19;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;1-14-10-6-7(11(12)13)2-5-9(10)15-8-3-4-8/h9-13,16,19-20,25,44,48H,14-15,17-18,21H2,1-8H3;9,12,15-16,19,38,42H,10-11,13-14,17H2,1-8H3;3-7,10,13-14,19,35,38H,8-9,11-12,15,34H2,1-2H3;9,24,27H,10-11,22H2,1-8H3;2,5-6,8H,3-4H2,1H3,(H,12,13)/t36-,37-,53?;30-,31-,47?;27-,28-;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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid has a molecular weight of 2696.86 g/mol, XLogP of 24.90, 38 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-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-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-(4-cyclopropyloxy-3-methoxyphenyl)-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-(4-cyclopropyloxy-3-methoxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;4-cyclopropyloxy-3-methoxybenzoic acid is sourced from PubChem (CID 159899647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).