5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C153H129F23N24O14S2 — CID 158454737

IUPAC5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc(C)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)CN2CC(O)Nc3ccccc32)ccc1F
InChIInChI=1S/C32H27F3N4O3.C31H25F6N5O2.C31H29F2N5O3.C30H25F6N5O4S.C29H23F6N5O2S/c1-17-7-25(19-3-5-27(35)26(11-19)32(42)36-2)31(38-15-17)29(10-18-8-21(33)13-22(34)9-18)39-30(41)12-20-16-37-28-6-4-23(40)14-24(20)28;1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35;1-34-31(41)23-16-20(11-12-24(23)33)22-8-5-13-35-30(22)26(15-19-6-4-7-21(32)14-19)37-29(40)18-38-17-28(39)36-25-9-2-3-10-27(25)38;1-37-29(43)21-12-17(4-5-23(21)33)20-3-2-7-38-27(20)24(11-16-9-18(31)13-19(32)10-16)39-26(42)14-41-25-6-8-46(44,45)15-22(25)28(40-41)30(34,35)36;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-37-26(19)23(9-15-7-17(30)11-18(31)8-15)38-25(41)12-40-27(29(33,34)35)21-13-43-14-24(21)39-40/h3-9,11,13-16,29,37,40H,10,12H2,1-2H3,(H,36,42)(H,39,41);2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43);2-14,16,26,28,36,39H,15,17-18H2,1H3,(H,34,41)(H,37,40);2-5,7,9-10,12-13,24H,6,8,11,14-15H2,1H3,(H,37,43)(H,39,42);2-8,10-11,23H,9,12-14H2,1H3,(H,36,42)(H,38,41)/t29-;19?,20?,23-,26?;26-,28?;24-;23-/m00000/s1
InChIKeyHEKWFIOZZKMKAD-OLRONCKDSA-N
MW3028.96 g/mol
LogP25.49
Rot. Bonds41

About 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 158454737) has the molecular formula C153H129F23N24O14S2 and a molecular weight of 3028.96 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID158454737
Molecular FormulaC153H129F23N24O14S2
Molecular Weight3028.96 g/mol
Exact Mass3026.92
IUPAC Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cc(C)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)CN2CC(O)Nc3ccccc32)ccc1F
InChIInChI=1S/C32H27F3N4O3.C31H25F6N5O2.C31H29F2N5O3.C30H25F6N5O4S.C29H23F6N5O2S/c1-17-7-25(19-3-5-27(35)26(11-19)32(42)36-2)31(38-15-17)29(10-18-8-21(33)13-22(34)9-18)39-30(41)12-20-16-37-28-6-4-23(40)14-24(20)28;1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35;1-34-31(41)23-16-20(11-12-24(23)33)22-8-5-13-35-30(22)26(15-19-6-4-7-21(32)14-19)37-29(40)18-38-17-28(39)36-25-9-2-3-10-27(25)38;1-37-29(43)21-12-17(4-5-23(21)33)20-3-2-7-38-27(20)24(11-16-9-18(31)13-19(32)10-16)39-26(42)14-41-25-6-8-46(44,45)15-22(25)28(40-41)30(34,35)36;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-37-26(19)23(9-15-7-17(30)11-18(31)8-15)38-25(41)12-40-27(29(33,34)35)21-13-43-14-24(21)39-40/h3-9,11,13-16,29,37,40H,10,12H2,1-2H3,(H,36,42)(H,39,41);2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43);2-14,16,26,28,36,39H,15,17-18H2,1H3,(H,34,41)(H,37,40);2-5,7,9-10,12-13,24H,6,8,11,14-15H2,1H3,(H,37,43)(H,39,42);2-8,10-11,23H,9,12-14H2,1H3,(H,36,42)(H,38,41)/t29-;19?,20?,23-,26?;26-,28?;24-;23-/m00000/s1
InChIKeyHEKWFIOZZKMKAD-OLRONCKDSA-N
XLogP25.49
TPSA514.57 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds41
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003028.96
LogP ≤ 525.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Analyze 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 158454737) is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cc(C)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)F)CSC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)CN2CC(O)Nc3ccccc32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is HEKWFIOZZKMKAD-OLRONCKDSA-N. The full InChI is InChI=1S/C32H27F3N4O3.C31H25F6N5O2.C31H29F2N5O3.C30H25F6N5O4S.C29H23F6N5O2S/c1-17-7-25(19-3-5-27(35)26(11-19)32(42)36-2)31(38-15-17)29(10-18-8-21(33)13-22(34)9-18)39-30(41)12-20-16-37-28-6-4-23(40)14-24(20)28;1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35;1-34-31(41)23-16-20(11-12-24(23)33)22-8-5-13-35-30(22)26(15-19-6-4-7-21(32)14-19)37-29(40)18-38-17-28(39)36-25-9-2-3-10-27(25)38;1-37-29(43)21-12-17(4-5-23(21)33)20-3-2-7-38-27(20)24(11-16-9-18(31)13-19(32)10-16)39-26(42)14-41-25-6-8-46(44,45)15-22(25)28(40-41)30(34,35)36;1-36-28(42)20-10-16(4-5-22(20)32)19-3-2-6-37-26(19)23(9-15-7-17(30)11-18(31)8-15)38-25(41)12-40-27(29(33,34)35)21-13-43-14-24(21)39-40/h3-9,11,13-16,29,37,40H,10,12H2,1-2H3,(H,36,42)(H,39,41);2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43);2-14,16,26,28,36,39H,15,17-18H2,1H3,(H,34,41)(H,37,40);2-5,7,9-10,12-13,24H,6,8,11,14-15H2,1H3,(H,37,43)(H,39,42);2-8,10-11,23H,9,12-14H2,1H3,(H,36,42)(H,38,41)/t29-;19?,20?,23-,26?;26-,28?;24-;23-/m00000/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 3028.96 g/mol, XLogP of 25.49, 41 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-5-methyl-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(3-hydroxy-3,4-dihydro-2H-quinoxalin-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 158454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).