(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide

C107H92F11N11O9 — CID 162256925

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 162256925) has the molecular formula C107H92F11N11O9 and a molecular weight of 1884.96 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 162256925
• Molecular Formula: C107H92F11N11O9
• Molecular Weight: 1884.96 g/mol
• Exact Mass: 1883.69
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)nc2COCc2ccccc2)Cc2cc(F)cc(F)c2)ccc1F.CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1C1CCC2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cccc(OCc3ccccc3)c2)c1
• InChI: InChI=1S/C37H31F2N3O2.C36H29F6N3O3.C34H32F3N5O4/c1-24-15-26(17-30(39)16-24)18-35(42-36(43)20-28-22-41-34-13-12-29(38)21-33(28)34)37-32(11-6-14-40-37)27-9-5-10-31(19-27)44-23-25-7-3-2-4-8-25;1-22(46)31-16-25(9-10-32(31)39)30-8-5-11-43-35(30)26(12-24-13-27(37)17-28(38)14-24)15-29(47)18-45-19-33(36(40,41)42)44-34(45)21-48-20-23-6-3-2-4-7-23;1-3-46-34(45)31-29-20-6-7-21(14-20)32(29)42(41-31)17-28(43)40-27(13-18-11-22(35)16-23(36)12-18)30-24(5-4-10-39-30)19-8-9-26(37)25(15-19)33(44)38-2/h2-17,19,21-22,35,41H,18,20,23H2,1H3,(H,42,43);2-11,13-14,16-17,19,26H,12,15,18,20-21H2,1H3;4-5,8-12,15-16,20-21,27H,3,6-7,13-14,17H2,1-2H3,(H,38,44)(H,40,43)/t35-;26-;20?,21?,27-/m010/s1
• InChIKey: ZYSGRUFQCPEAOM-HZXPRSLDSA-N
• XLogP: 21.69
• TPSA: 256.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.96
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide (CID 162256925) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)nc2COCc2ccccc2)Cc2cc(F)cc(F)c2)ccc1F.CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1C1CCC2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cccc(OCc3ccccc3)c2)c1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is ZYSGRUFQCPEAOM-HZXPRSLDSA-N. The full InChI is InChI=1S/C37H31F2N3O2.C36H29F6N3O3.C34H32F3N5O4/c1-24-15-26(17-30(39)16-24)18-35(42-36(43)20-28-22-41-34-13-12-29(38)21-33(28)34)37-32(11-6-14-40-37)27-9-5-10-31(19-27)44-23-25-7-3-2-4-8-25;1-22(46)31-16-25(9-10-32(31)39)30-8-5-11-43-35(30)26(12-24-13-27(37)17-28(38)14-24)15-29(47)18-45-19-33(36(40,41)42)44-34(45)21-48-20-23-6-3-2-4-7-23;1-3-46-34(45)31-29-20-6-7-21(14-20)32(29)42(41-31)17-28(43)40-27(13-18-11-22(35)16-23(36)12-18)30-24(5-4-10-39-30)19-8-9-26(37)25(15-19)33(44)38-2/h2-17,19,21-22,35,41H,18,20,23H2,1H3,(H,42,43);2-11,13-14,16-17,19,26H,12,15,18,20-21H2,1H3;4-5,8-12,15-16,20-21,27H,3,6-7,13-14,17H2,1-2H3,(H,38,44)(H,40,43)/t35-;26-;20?,21?,27-/m010/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 1884.96 g/mol, XLogP of 21.69, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-(phenylmethoxymethyl)-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-phenylmethoxyphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 162256925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).