N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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

C128H108F19N20O6+ — CID 159347233

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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 (PubChem CID 159347233) has the molecular formula C128H108F19N20O6+ and a molecular weight of 2383.37 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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
• PubChem CID: 159347233
• Molecular Formula: C128H108F19N20O6+
• Molecular Weight: 2383.37 g/mol
• Exact Mass: 2381.85
• IUPAC Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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
• SMILES: C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=C(C)CN=C2c2ccccc2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2[nH]c(OCC)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)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.C32H32F3N5O2.C30H23F7N6O2/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;1-3-42-32-25-7-4-5-9-29(25)40(39-32)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;1-38-29(45)18-7-14(2-3-21(18)33)19-10-39-12-40-25(19)22(6-13-4-15(31)8-16(32)5-13)41-23(44)11-43-27-24(26(42-43)28(34)35)17-9-20(17)30(27,36)37/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);6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);2-5,7-8,10,12,17,20,22,28H,6,9,11H2,1H3,(H,38,45)(H,41,44)/p+1/t31-;22?,24?,25-;28-;17?,20?,22-/m0000/s1
• InChIKey: VYJVKPBTMCQKBG-VSQUQNFKSA-O
• XLogP: 24.18
• TPSA: 351.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2383.37
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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?

The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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 (CID 159347233) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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.

What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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?

The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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 is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=C(C)CN=C2c2ccccc2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2[nH]c(OCC)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)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-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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?

The InChIKey is VYJVKPBTMCQKBG-VSQUQNFKSA-O. The full InChI is InChI=1S/C34H29F3N4O.C32H23F6N5O.C32H32F3N5O2.C30H23F7N6O2/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;1-3-42-32-25-7-4-5-9-29(25)40(39-32)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;1-38-29(45)18-7-14(2-3-21(18)33)19-10-39-12-40-25(19)22(6-13-4-15(31)8-16(32)5-13)41-23(44)11-43-27-24(26(42-43)28(34)35)17-9-20(17)30(27,36)37/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);6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);2-5,7-8,10,12,17,20,22,28H,6,9,11H2,1H3,(H,38,45)(H,41,44)/p+1/t31-;22?,24?,25-;28-;17?,20?,22-/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-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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?

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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 has a molecular weight of 2383.37 g/mol, XLogP of 24.18, 36 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-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;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;5-[4-[(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]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;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 is sourced from PubChem (CID 159347233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).