N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C150H121F28N22O8S2+3 — CID 162115741

IUPACN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)n2[nH+]c3c(c2C(F)F)C2CC2C3(F)F)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F
InChIInChI=1S/C31H21F6N5O.C31H26F6N4O3S.C30H27F5N4O.C29H19F6N5OS.C29H25F5N4O2/c32-17-8-15(9-18(33)11-17)10-24(26-20(6-3-7-39-26)22-14-38-13-16-4-1-2-5-19(16)22)40-30(43)42-27(29(34)35)25-21-12-23(21)31(36,37)28(25)41-42;1-40(2)45(43,44)21-7-5-17(6-8-21)22-4-3-9-38-27(22)18(10-16-11-19(32)14-20(33)12-16)13-25(42)41-28(30(34)35)26-23-15-24(23)31(36,37)29(26)39-41;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35;30-15-6-13(7-16(31)10-15)8-21(24-17(2-1-5-36-24)14-3-4-22-20(9-14)37-12-42-22)38-28(41)40-25(27(32)33)23-18-11-19(18)29(34,35)26(23)39-40;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-9,11,13-14,21,23-24,29H,10,12H2,(H,40,43);3-9,11-12,14,18,23-24,30H,10,13,15H2,1-2H3;4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40);1-7,9-10,12,18-19,21,27H,8,11H2,(H,38,41);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/p+3/t21?,23?,24-;18-,23?,24?;25-;18?,19?,21-;24-/m01000/s1
InChIKeyNRHTUVGWRFYNRB-JAYJHSHUSA-Q
MW2955.84 g/mol
LogP32.17
Rot. Bonds35

About N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 162115741) has the molecular formula C150H121F28N22O8S2+3 and a molecular weight of 2955.84 g/mol. Its IUPAC name is N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID162115741
Molecular FormulaC150H121F28N22O8S2+3
Molecular Weight2955.84 g/mol
Exact Mass2953.87
IUPAC NameN-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)n2[nH+]c3c(c2C(F)F)C2CC2C3(F)F)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F
InChIInChI=1S/C31H21F6N5O.C31H26F6N4O3S.C30H27F5N4O.C29H19F6N5OS.C29H25F5N4O2/c32-17-8-15(9-18(33)11-17)10-24(26-20(6-3-7-39-26)22-14-38-13-16-4-1-2-5-19(16)22)40-30(43)42-27(29(34)35)25-21-12-23(21)31(36,37)28(25)41-42;1-40(2)45(43,44)21-7-5-17(6-8-21)22-4-3-9-38-27(22)18(10-16-11-19(32)14-20(33)12-16)13-25(42)41-28(30(34)35)26-23-15-24(23)31(36,37)29(26)39-41;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35;30-15-6-13(7-16(31)10-15)8-21(24-17(2-1-5-36-24)14-3-4-22-20(9-14)37-12-42-22)38-28(41)40-25(27(32)33)23-18-11-19(18)29(34,35)26(23)39-40;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-9,11,13-14,21,23-24,29H,10,12H2,(H,40,43);3-9,11-12,14,18,23-24,30H,10,13,15H2,1-2H3;4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40);1-7,9-10,12,18-19,21,27H,8,11H2,(H,38,41);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/p+3/t21?,23?,24-;18-,23?,24?;25-;18?,19?,21-;24-/m01000/s1
InChIKeyNRHTUVGWRFYNRB-JAYJHSHUSA-Q
XLogP32.17
TPSA363.16 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002955.84
LogP ≤ 532.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 159215915
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-(3-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide
CID 161303340
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 161829195
1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide
CID 162063006
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 162136830

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 162115741) is N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)n2[nH+]c3c(c2C(F)F)C2CC2C3(F)F)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F.O=C(N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)n1[nH+]c2c(c1C(F)F)C1CC1C2(F)F.
What is the InChIKey of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is NRHTUVGWRFYNRB-JAYJHSHUSA-Q. The full InChI is InChI=1S/C31H21F6N5O.C31H26F6N4O3S.C30H27F5N4O.C29H19F6N5OS.C29H25F5N4O2/c32-17-8-15(9-18(33)11-17)10-24(26-20(6-3-7-39-26)22-14-38-13-16-4-1-2-5-19(16)22)40-30(43)42-27(29(34)35)25-21-12-23(21)31(36,37)28(25)41-42;1-40(2)45(43,44)21-7-5-17(6-8-21)22-4-3-9-38-27(22)18(10-16-11-19(32)14-20(33)12-16)13-25(42)41-28(30(34)35)26-23-15-24(23)31(36,37)29(26)39-41;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35;30-15-6-13(7-16(31)10-15)8-21(24-17(2-1-5-36-24)14-3-4-22-20(9-14)37-12-42-22)38-28(41)40-25(27(32)33)23-18-11-19(18)29(34,35)26(23)39-40;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-9,11,13-14,21,23-24,29H,10,12H2,(H,40,43);3-9,11-12,14,18,23-24,30H,10,13,15H2,1-2H3;4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40);1-7,9-10,12,18-19,21,27H,8,11H2,(H,38,41);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/p+3/t21?,23?,24-;18-,23?,24?;25-;18?,19?,21-;24-/m01000/s1.
What are the key properties of N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 2955.84 g/mol, XLogP of 32.17, 35 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;4-[2-[(2R)-4-[9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]-1-(3,5-difluorophenyl)-4-oxobutan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;9-(difluoromethyl)-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),6-diene-8-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 162115741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).