2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C161H136F26N20O8 — CID 160601233

IUPAC2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C1C=Cc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2N1.CC(=O)c1c(C)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(C)cc2)c2ccccc12.CCCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc(C(F)(F)F)n1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CN)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
InChIInChI=1S/C34H26F8N4O.C33H29F2N3O2.C32H24F8N4O2.C31H29F6N5O2.C31H28F2N4O/c1-18-4-5-20-6-7-21(15-27(20)44-18)26-3-2-10-43-29(26)22(11-19-12-23(35)16-24(36)13-19)14-25(47)17-46-31-28(30(45-46)32(37)38)33(39,40)8-9-34(31,41)42;1-20-10-12-24(13-11-20)27-8-6-14-36-33(27)29(17-23-15-25(34)18-26(35)16-23)37-31(40)19-38-21(2)32(22(3)39)28-7-4-5-9-30(28)38;33-18-10-16(11-19(34)13-18)9-17(27-22(4-2-8-41-27)21-3-1-5-24-23(21)14-25(46)42-24)12-20(45)15-44-29-26(28(43-44)30(35)36)31(37,38)6-7-32(29,39)40;1-3-4-7-26(42-12-10-27(41-42)31(35,36)37)30(44)40-25(15-18-13-20(32)17-21(33)14-18)28-22(6-5-11-39-28)19-8-9-24(34)23(16-19)29(43)38-2;1-19-4-7-22(8-5-19)26-3-2-10-35-31(26)29(14-21-11-24(32)16-25(33)12-21)37-30(38)15-23-18-36-28-9-6-20(17-34)13-27(23)28/h2-7,10,12-13,15-16,22,32,44H,1,8-9,11,14,17H2;4-16,18,29H,17,19H2,1-3H3,(H,37,40);1-5,8,10-11,13,17,30H,6-7,9,12,14-15H2,(H,42,46);5-6,8-14,16-17,25-26H,3-4,7,15H2,1-2H3,(H,38,43)(H,40,44);2-13,16,18,29,36H,14-15,17,34H2,1H3,(H,37,38)/t22-;29-;17-;25-,26?;29-/m10100/s1
InChIKeyREHNYAVEAZQGDD-LLUWEVPZSA-N
MW2972.94 g/mol
LogP36.09
Rot. Bonds45

About 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 160601233) has the molecular formula C161H136F26N20O8 and a molecular weight of 2972.94 g/mol. Its IUPAC name is 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID160601233
Molecular FormulaC161H136F26N20O8
Molecular Weight2972.94 g/mol
Exact Mass2971.04
IUPAC Name2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C1C=Cc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2N1.CC(=O)c1c(C)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(C)cc2)c2ccccc12.CCCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc(C(F)(F)F)n1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CN)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
InChIInChI=1S/C34H26F8N4O.C33H29F2N3O2.C32H24F8N4O2.C31H29F6N5O2.C31H28F2N4O/c1-18-4-5-20-6-7-21(15-27(20)44-18)26-3-2-10-43-29(26)22(11-19-12-23(35)16-24(36)13-19)14-25(47)17-46-31-28(30(45-46)32(37)38)33(39,40)8-9-34(31,41)42;1-20-10-12-24(13-11-20)27-8-6-14-36-33(27)29(17-23-15-25(34)18-26(35)16-23)37-31(40)19-38-21(2)32(22(3)39)28-7-4-5-9-30(28)38;33-18-10-16(11-19(34)13-18)9-17(27-22(4-2-8-41-27)21-3-1-5-24-23(21)14-25(46)42-24)12-20(45)15-44-29-26(28(43-44)30(35)36)31(37,38)6-7-32(29,39)40;1-3-4-7-26(42-12-10-27(41-42)31(35,36)37)30(44)40-25(15-18-13-20(32)17-21(33)14-18)28-22(6-5-11-39-28)19-8-9-24(34)23(16-19)29(43)38-2;1-19-4-7-22(8-5-19)26-3-2-10-35-31(26)29(14-21-11-24(32)16-25(33)12-21)37-30(38)15-23-18-36-28-9-6-20(17-34)13-27(23)28/h2-7,10,12-13,15-16,22,32,44H,1,8-9,11,14,17H2;4-16,18,29H,17,19H2,1-3H3,(H,37,40);1-5,8,10-11,13,17,30H,6-7,9,12,14-15H2,(H,42,46);5-6,8-14,16-17,25-26H,3-4,7,15H2,1-2H3,(H,38,43)(H,40,44);2-13,16,18,29,36H,14-15,17,34H2,1H3,(H,37,38)/t22-;29-;17-;25-,26?;29-/m10100/s1
InChIKeyREHNYAVEAZQGDD-LLUWEVPZSA-N
XLogP36.09
TPSA373.39 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002972.94
LogP ≤ 536.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

6-[2-[9-[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923489
2-(2,6-dioxopiperidin-3-yl)-6-[2-[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923669
US12473304, Example 95
CID 156828907
US12473304, Example 346
CID 156829379
US12473304, Example 376
CID 156829763
US12473304, Example 96
CID 168765940
US12473304, Example 293
CID 168765951
1-[[7-(difluoromethyl)-1-[1-ethyl-3-(methylcarbamoyl)indol-5-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylindole-3-carboxamide
CID 132181495
5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-3-[1-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]ethyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,7-dimethyl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 132181501
N-[2-[4-[7-(difluoromethyl)-1-[6-fluoro-1-methyl-3-(methylcarbamoyl)indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,6-dimethylindole-3-carboxamide
CID 132181682
N-[2-[4-[7-(difluoromethyl)-1-[1-[[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propylbenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-7-methyl-3-(methylcarbamoyl)indol-5-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]ethyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-oxobenzimidazole-5-carboxamide
CID 132181762
5-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3-(methylcarbamoyl)indol-7-yl]prop-2-enyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethyl-7-propan-2-ylindole-3-carboxamide
CID 132181856

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 160601233) is 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C1C=Cc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2N1.CC(=O)c1c(C)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(C)cc2)c2ccccc12.CCCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc(C(F)(F)F)n1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CN)cc23)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.
What is the InChIKey of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is REHNYAVEAZQGDD-LLUWEVPZSA-N. The full InChI is InChI=1S/C34H26F8N4O.C33H29F2N3O2.C32H24F8N4O2.C31H29F6N5O2.C31H28F2N4O/c1-18-4-5-20-6-7-21(15-27(20)44-18)26-3-2-10-43-29(26)22(11-19-12-23(35)16-24(36)13-19)14-25(47)17-46-31-28(30(45-46)32(37)38)33(39,40)8-9-34(31,41)42;1-20-10-12-24(13-11-20)27-8-6-14-36-33(27)29(17-23-15-25(34)18-26(35)16-23)37-31(40)19-38-21(2)32(22(3)39)28-7-4-5-9-30(28)38;33-18-10-16(11-19(34)13-18)9-17(27-22(4-2-8-41-27)21-3-1-5-24-23(21)14-25(46)42-24)12-20(45)15-44-29-26(28(43-44)30(35)36)31(37,38)6-7-32(29,39)40;1-3-4-7-26(42-12-10-27(41-42)31(35,36)37)30(44)40-25(15-18-13-20(32)17-21(33)14-18)28-22(6-5-11-39-28)19-8-9-24(34)23(16-19)29(43)38-2;1-19-4-7-22(8-5-19)26-3-2-10-35-31(26)29(14-21-11-24(32)16-25(33)12-21)37-30(38)15-23-18-36-28-9-6-20(17-34)13-27(23)28/h2-7,10,12-13,15-16,22,32,44H,1,8-9,11,14,17H2;4-16,18,29H,17,19H2,1-3H3,(H,37,40);1-5,8,10-11,13,17,30H,6-7,9,12,14-15H2,(H,42,46);5-6,8-14,16-17,25-26H,3-4,7,15H2,1-2H3,(H,38,43)(H,40,44);2-13,16,18,29,36H,14-15,17,34H2,1H3,(H,37,38)/t22-;29-;17-;25-,26?;29-/m10100/s1.
What are the key properties of 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2972.94 g/mol, XLogP of 36.09, 45 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;2-[5-(aminomethyl)-1H-indol-3-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1H-quinolin-7-yl)-2-pyridinyl]pentan-2-one;4-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1,3-dihydroindol-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 160601233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).