N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C123H102F18N18O7 — CID 160641224

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 160641224) has the molecular formula C123H102F18N18O7 and a molecular weight of 2286.25 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 160641224
• Molecular Formula: C123H102F18N18O7
• Molecular Weight: 2286.25 g/mol
• Exact Mass: 2284.79
• IUPAC Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=C(C)CN=C2c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2ccccc12
• InChI: InChI=1S/C34H29F3N4O.C32H23F6N5O.C31H25F6N5O2.C26H25F3N4O3/c1-20-19-40-33(23-7-4-3-5-8-23)28(20)18-32(42)41-31(15-22-13-25(35)17-26(36)14-22)34-27(9-6-12-39-34)24-10-11-30(37)29(16-24)21(2)38;33-18-8-16(9-19(34)11-18)10-25(28-23(13-39-15-40-28)21-7-3-5-17-4-1-2-6-20(17)21)41-26(44)14-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38;1-38-30(44)22-10-16(4-5-24(22)34)20-3-2-6-39-27(20)25(9-15-7-18(32)13-19(33)8-15)40-26(43)14-42-28-21-11-17(21)12-23(28)29(41-42)31(35,36)37;1-30-25(34)20-12-16(4-5-21(20)29)19-3-2-6-32-24(19)22(11-15-9-17(27)13-18(28)10-15)33-26(35)23-14-36-8-7-31-23/h3-14,16-17,31H,2,15,18-19,38H2,1H3,(H,41,42);1-9,11,13,15,22,24-25,31H,10,12,14H2,(H,41,44);2-8,10,13,17,21,25H,9,11-12,14H2,1H3,(H,38,44)(H,40,43);2-6,9-10,12-13,22-23,31H,7-8,11,14H2,1H3,(H,30,34)(H,33,35)/t31-;22?,24?,25-;17?,21?,25-;22-,23+/m0000/s1
• InChIKey: RJEVUSXADKWLEC-IOBFKSHJSA-N
• XLogP: 22.14
• TPSA: 334.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2286.25
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 160641224) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=C(C)CN=C2c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2ccccc12.

What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is RJEVUSXADKWLEC-IOBFKSHJSA-N. The full InChI is InChI=1S/C34H29F3N4O.C32H23F6N5O.C31H25F6N5O2.C26H25F3N4O3/c1-20-19-40-33(23-7-4-3-5-8-23)28(20)18-32(42)41-31(15-22-13-25(35)17-26(36)14-22)34-27(9-6-12-39-34)24-10-11-30(37)29(16-24)21(2)38;33-18-8-16(9-19(34)11-18)10-25(28-23(13-39-15-40-28)21-7-3-5-17-4-1-2-6-20(17)21)41-26(44)14-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38;1-38-30(44)22-10-16(4-5-24(22)34)20-3-2-6-39-27(20)25(9-15-7-18(32)13-19(33)8-15)40-26(43)14-42-28-21-11-17(21)12-23(28)29(41-42)31(35,36)37;1-30-25(34)20-12-16(4-5-21(20)29)19-3-2-6-32-24(19)22(11-15-9-17(27)13-18(28)10-15)33-26(35)23-14-36-8-7-31-23/h3-14,16-17,31H,2,15,18-19,38H2,1H3,(H,41,42);1-9,11,13,15,22,24-25,31H,10,12,14H2,(H,41,44);2-8,10,13,17,21,25H,9,11-12,14H2,1H3,(H,38,44)(H,40,43);2-6,9-10,12-13,22-23,31H,7-8,11,14H2,1H3,(H,30,34)(H,33,35)/t31-;22?,24?,25-;17?,21?,25-;22-,23+/m0000/s1.

What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2286.25 g/mol, XLogP of 22.14, 32 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-methyl-5-phenyl-2H-pyrrol-4-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-(5-naphthalen-1-ylpyrimidin-4-yl)ethyl]acetamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 160641224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).