(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C128H112F15N15O8S — CID 161217242

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 161217242) has the molecular formula C128H112F15N15O8S and a molecular weight of 2305.44 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 161217242
• Molecular Formula: C128H112F15N15O8S
• Molecular Weight: 2305.44 g/mol
• Exact Mass: 2303.83
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc3cc(C)c(C)cc3n2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3cc(CN)ccc23)Cc2cc(F)cc(F)c2)c1.CS(=O)(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc(F)cc32)ccc1F
• InChI: InChI=1S/C33H29F3N4O.C33H30F2N4O2.C32H30F6N4O2.C30H23F4N3O3S/c1-19-9-25-17-40(39-32(25)10-20(19)2)18-28(41)14-24(11-22-12-26(34)16-27(35)13-22)33-29(5-4-8-38-33)23-6-7-31(36)30(15-23)21(3)37;1-37-33(41)23-5-2-4-22(14-23)30-6-3-9-38-32(30)24(10-21-11-26(34)17-27(35)12-21)15-28(40)16-25-19-39-31-13-20(18-36)7-8-29(25)31;1-18(2)11-28(42-10-8-21(17-42)32(36,37)38)31(44)41-27(14-19-12-22(33)16-23(34)13-19)29-24(5-4-9-40-29)20-6-7-26(35)25(15-20)30(43)39-3;1-41(39,40)28-14-20(5-7-25(28)34)24-3-2-9-35-30(24)26(13-18-11-22(32)15-23(33)12-18)36-29(38)17-37-10-8-19-4-6-21(31)16-27(19)37/h4-10,12-13,15-17,24H,3,11,14,18,37H2,1-2H3;2-9,11-14,17,19,24,39H,10,15-16,18,36H2,1H3,(H,37,41);4-10,12-13,15-18,27-28H,11,14H2,1-3H3,(H,39,43)(H,41,44);2-12,14-16,26H,13,17H2,1H3,(H,36,38)/t2*24-;27-,28?;26-/m1100/s1
• InChIKey: UXAJOOXFYGUVAS-WGSRNFSESA-N
• XLogP: 25.70
• TPSA: 331.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2305.44
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 161217242) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc3cc(C)c(C)cc3n2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CC(C)C)n2ccc(C(F)(F)F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3cc(CN)ccc23)Cc2cc(F)cc(F)c2)c1.CS(=O)(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccc(F)cc32)ccc1F.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is UXAJOOXFYGUVAS-WGSRNFSESA-N. The full InChI is InChI=1S/C33H29F3N4O.C33H30F2N4O2.C32H30F6N4O2.C30H23F4N3O3S/c1-19-9-25-17-40(39-32(25)10-20(19)2)18-28(41)14-24(11-22-12-26(34)16-27(35)13-22)33-29(5-4-8-38-33)23-6-7-31(36)30(15-23)21(3)37;1-37-33(41)23-5-2-4-22(14-23)30-6-3-9-38-32(30)24(10-21-11-26(34)17-27(35)12-21)15-28(40)16-25-19-39-31-13-20(18-36)7-8-29(25)31;1-18(2)11-28(42-10-8-21(17-42)32(36,37)38)31(44)41-27(14-19-12-22(33)16-23(34)13-19)29-24(5-4-9-40-29)20-6-7-26(35)25(15-20)30(43)39-3;1-41(39,40)28-14-20(5-7-25(28)34)24-3-2-9-35-30(24)26(13-18-11-22(32)15-23(33)12-18)36-29(38)17-37-10-8-19-4-6-21(31)16-27(19)37/h4-10,12-13,15-17,24H,3,11,14,18,37H2,1-2H3;2-9,11-14,17,19,24,39H,10,15-16,18,36H2,1H3,(H,37,41);4-10,12-13,15-18,27-28H,11,14H2,1-3H3,(H,39,43)(H,41,44);2-12,14-16,26H,13,17H2,1H3,(H,36,38)/t2*24-;27-,28?;26-/m1100/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2305.44 g/mol, XLogP of 25.70, 37 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylindazol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(6-fluoroindol-1-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[4-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 161217242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).