(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid

C131H149Cl2F14N17O22S3 — CID 159656625

IUPAC(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CN)C(F)(F)F)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)cc2cccnc12.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12.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)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12
InChIInChI=1S/C38H42F4N4O6S.C32H38ClF3N4O6S.C29H26F4N4O3.C20H30ClF3N4O4S.C11H9NO3.CH4/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8;1-28(2,3)46-27(42)40-17-30(7,39-47(44)29(4,5)6)20-16-23(38-26(33)25(20)40)31(43,32(34,35)36)12-11-21(41)19-14-18-10-9-13-37-24(18)22(15-19)45-8;1-27(34)15-36-26-20(27)14-23(37-25(26)16-5-7-19(30)8-6-16)28(39,29(31,32)33)10-9-21(38)18-12-17-4-3-11-35-24(17)22(13-18)40-2;1-16(2,3)32-15(29)28-10-18(7,27-33(31)17(4,5)6)11-8-12(26-14(21)13(11)28)19(30,9-25)20(22,23)24;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;/h9-14,17-20,45,49H,15-16,21H2,1-8H3;9-10,13-16,39,43H,11-12,17H2,1-8H3;3-8,11-14,36,39H,9-10,15,34H2,1-2H3;8,27,30H,9-10,25H2,1-7H3;2-6H,1H3,(H,13,14);1H4/t36-,37-,53?;30-,31-,47?;27-,28-;18-,19-,33?;;/m1111../s1
InChIKeyMSGLHBQJRGDRGY-KAEHIHBYSA-N
MW2746.81 g/mol
LogP26.11
Rot. Bonds30

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid (PubChem CID 159656625) has the molecular formula C131H149Cl2F14N17O22S3 and a molecular weight of 2746.81 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]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid
PubChem CID159656625
Molecular FormulaC131H149Cl2F14N17O22S3
Molecular Weight2746.81 g/mol
Exact Mass2743.94
IUPAC Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CN)C(F)(F)F)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)cc2cccnc12.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12.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)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12
InChIInChI=1S/C38H42F4N4O6S.C32H38ClF3N4O6S.C29H26F4N4O3.C20H30ClF3N4O4S.C11H9NO3.CH4/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8;1-28(2,3)46-27(42)40-17-30(7,39-47(44)29(4,5)6)20-16-23(38-26(33)25(20)40)31(43,32(34,35)36)12-11-21(41)19-14-18-10-9-13-37-24(18)22(15-19)45-8;1-27(34)15-36-26-20(27)14-23(37-25(26)16-5-7-19(30)8-6-16)28(39,29(31,32)33)10-9-21(38)18-12-17-4-3-11-35-24(17)22(13-18)40-2;1-16(2,3)32-15(29)28-10-18(7,27-33(31)17(4,5)6)11-8-12(26-14(21)13(11)28)19(30,9-25)20(22,23)24;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;/h9-14,17-20,45,49H,15-16,21H2,1-8H3;9-10,13-16,39,43H,11-12,17H2,1-8H3;3-8,11-14,36,39H,9-10,15,34H2,1-2H3;8,27,30H,9-10,25H2,1-7H3;2-6H,1H3,(H,13,14);1H4/t36-,37-,53?;30-,31-,47?;27-,28-;18-,19-,33?;;/m1111../s1
InChIKeyMSGLHBQJRGDRGY-KAEHIHBYSA-N
XLogP26.11
TPSA549.46 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002746.81
LogP ≤ 526.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid with MolForge

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Related Compounds

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]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid?
The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid (CID 159656625) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic 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]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid is C.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CN)C(F)(F)F)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)cc2cccnc12.COc1cc(C(=O)CC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)NC[C@@]3(C)N)C(F)(F)F)cc2cccnc12.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)cc2cccnc12.COc1cc(C(=O)O)cc2cccnc12.
What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid?
The InChIKey is MSGLHBQJRGDRGY-KAEHIHBYSA-N. The full InChI is InChI=1S/C38H42F4N4O6S.C32H38ClF3N4O6S.C29H26F4N4O3.C20H30ClF3N4O4S.C11H9NO3.CH4/c1-34(2,3)52-33(48)46-21-36(7,45-53(50)35(4,5)6)26-20-29(44-31(32(26)46)22-11-13-25(39)14-12-22)37(49,38(40,41)42)16-15-27(47)24-18-23-10-9-17-43-30(23)28(19-24)51-8;1-28(2,3)46-27(42)40-17-30(7,39-47(44)29(4,5)6)20-16-23(38-26(33)25(20)40)31(43,32(34,35)36)12-11-21(41)19-14-18-10-9-13-37-24(18)22(15-19)45-8;1-27(34)15-36-26-20(27)14-23(37-25(26)16-5-7-19(30)8-6-16)28(39,29(31,32)33)10-9-21(38)18-12-17-4-3-11-35-24(17)22(13-18)40-2;1-16(2,3)32-15(29)28-10-18(7,27-33(31)17(4,5)6)11-8-12(26-14(21)13(11)28)19(30,9-25)20(22,23)24;1-15-9-6-8(11(13)14)5-7-3-2-4-12-10(7)9;/h9-14,17-20,45,49H,15-16,21H2,1-8H3;9-10,13-16,39,43H,11-12,17H2,1-8H3;3-8,11-14,36,39H,9-10,15,34H2,1-2H3;8,27,30H,9-10,25H2,1-7H3;2-6H,1H3,(H,13,14);1H4/t36-,37-,53?;30-,31-,47?;27-,28-;18-,19-,33?;;/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]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid has a molecular weight of 2746.81 g/mol, XLogP of 26.11, 30 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]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;tert-butyl (3S)-5-[(2R)-3-amino-1,1,1-trifluoro-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-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxy-5-(8-methoxyquinolin-6-yl)-5-oxopentan-2-yl]-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;methane;8-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 159656625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).