4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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

C158H134F29N23O9S2 — CID 158713178

IUPAC4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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
SMILESCC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(CC1CC1)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C34H29F6N5O2.C33H31F6N5O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c35-20-10-18(11-21(36)14-20)12-26(43-28(47)16-45-32-29(31(44-45)33(37)38)24-15-25(24)34(32,39)40)30-23(2-1-9-41-30)19-5-7-22(8-6-19)42-27(46)13-17-3-4-17;1-3-43(4-2)48(46,47)22-9-7-19(8-10-22)23-6-5-11-40-29(23)26(14-18-12-20(34)15-21(35)13-18)41-27(45)17-44-31-28(30(42-44)32(36)37)24-16-25(24)33(31,38)39;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;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/h1-2,5-11,14,17,24-26,33H,3-4,12-13,15-16H2,(H,42,46)(H,43,47);5-13,15,24-26,32H,3-4,14,16-17H2,1-2H3,(H,41,45);6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t2*24?,25?,26-;;19?,20?,22-;25-/m00.00/s1
InChIKeyIIZDZFQKEPRHEC-TYSQCPFESA-N
MW3114.04 g/mol
LogP34.16
Rot. Bonds47

About 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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

4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 158713178) has the molecular formula C158H134F29N23O9S2 and a molecular weight of 3114.04 g/mol. Its IUPAC name is 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 Name4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 CID158713178
Molecular FormulaC158H134F29N23O9S2
Molecular Weight3114.04 g/mol
Exact Mass3111.97
IUPAC Name4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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
SMILESCC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(CC1CC1)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C34H29F6N5O2.C33H31F6N5O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c35-20-10-18(11-21(36)14-20)12-26(43-28(47)16-45-32-29(31(44-45)33(37)38)24-15-25(24)34(32,39)40)30-23(2-1-9-41-30)19-5-7-22(8-6-19)42-27(46)13-17-3-4-17;1-3-43(4-2)48(46,47)22-9-7-19(8-10-22)23-6-5-11-40-29(23)26(14-18-12-20(34)15-21(35)13-18)41-27(45)17-44-31-28(30(42-44)32(36)37)24-16-25(24)33(31,38)39;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;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/h1-2,5-11,14,17,24-26,33H,3-4,12-13,15-16H2,(H,42,46)(H,43,47);5-13,15,24-26,32H,3-4,14,16-17H2,1-2H3,(H,41,45);6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t2*24?,25?,26-;;19?,20?,22-;25-/m00.00/s1
InChIKeyIIZDZFQKEPRHEC-TYSQCPFESA-N
XLogP34.16
TPSA396.35 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms221
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003114.04
LogP ≤ 534.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 158713178) is 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 CC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(CC1CC1)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1.
What is the InChIKey of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 IIZDZFQKEPRHEC-TYSQCPFESA-N. The full InChI is InChI=1S/C34H29F6N5O2.C33H31F6N5O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c35-20-10-18(11-21(36)14-20)12-26(43-28(47)16-45-32-29(31(44-45)33(37)38)24-15-25(24)34(32,39)40)30-23(2-1-9-41-30)19-5-7-22(8-6-19)42-27(46)13-17-3-4-17;1-3-43(4-2)48(46,47)22-9-7-19(8-10-22)23-6-5-11-40-29(23)26(14-18-12-20(34)15-21(35)13-18)41-27(45)17-44-31-28(30(42-44)32(36)37)24-16-25(24)33(31,38)39;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;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/h1-2,5-11,14,17,24-26,33H,3-4,12-13,15-16H2,(H,42,46)(H,43,47);5-13,15,24-26,32H,3-4,14,16-17H2,1-2H3,(H,41,45);6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t2*24?,25?,26-;;19?,20?,22-;25-/m00.00/s1.
What are the key properties of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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?
4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 3114.04 g/mol, XLogP of 34.16, 47 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;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-cyclopropyl-N-[4-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenyl]acetamide;N-[(1S)-1-[3-[4-(diethylsulfamoyl)phenyl]-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;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 158713178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).