(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C111H126F19N9O12 — CID 165054691

About (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 165054691) has the molecular formula C111H126F19N9O12 and a molecular weight of 2139.24 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 165054691
• Molecular Formula: C111H126F19N9O12
• Molecular Weight: 2139.24 g/mol
• Exact Mass: 2137.92
• IUPAC Name: (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: Cc1cc(C)c(-c2cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCCN(C)C)c(C(F)(F)F)cc3=O)c2F)c(C)c1.Cc1cc(C)c(-c2cc(C3CC3)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN4CCC4)c(C(F)(F)F)cc3=O)c2F)c(C)c1.Cc1ccc(F)c(C)c1-c1cc(C2CC2)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C38H44F5N3O4.C37H41F6N3O4.C36H41F8N3O4/c1-20(2)13-30(46-19-25(9-12-45-10-6-11-45)28(17-31(46)47)38(41,42)43)37(50)44-29(18-32(48)49)34-35(39)26(24-7-8-24)16-27(36(34)40)33-22(4)14-21(3)15-23(33)5;1-19(2)14-29(46-18-23(10-13-45-11-5-12-45)26(16-30(46)47)37(41,42)43)36(50)44-28(17-31(48)49)33-34(39)24(22-7-8-22)15-25(35(33)40)32-20(3)6-9-27(38)21(32)4;1-18(2)11-27(47-17-22(9-8-10-46(6)7)24(15-28(47)48)35(39,40)41)34(51)45-26(16-29(49)50)31-32(37)23(14-25(33(31)38)36(42,43)44)30-20(4)12-19(3)13-21(30)5/h14-17,19-20,24,29-30H,6-13,18H2,1-5H3,(H,44,50)(H,48,49);6,9,15-16,18-19,22,28-29H,5,7-8,10-14,17H2,1-4H3,(H,44,50)(H,48,49);12-15,17-18,26-27H,8-11,16H2,1-7H3,(H,45,51)(H,49,50)/t29-,30?;28-,29?;26-,27?/m000/s1
• InChIKey: QFJDQDWFBZMJFV-CXZCIMSISA-N
• XLogP: 23.57
• TPSA: 274.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.24
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 165054691) is (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cc(C)c(-c2cc(C(F)(F)F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCCN(C)C)c(C(F)(F)F)cc3=O)c2F)c(C)c1.Cc1cc(C)c(-c2cc(C3CC3)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n3cc(CCN4CCC4)c(C(F)(F)F)cc3=O)c2F)c(C)c1.Cc1ccc(F)c(C)c1-c1cc(C2CC2)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is QFJDQDWFBZMJFV-CXZCIMSISA-N. The full InChI is InChI=1S/C38H44F5N3O4.C37H41F6N3O4.C36H41F8N3O4/c1-20(2)13-30(46-19-25(9-12-45-10-6-11-45)28(17-31(46)47)38(41,42)43)37(50)44-29(18-32(48)49)34-35(39)26(24-7-8-24)16-27(36(34)40)33-22(4)14-21(3)15-23(33)5;1-19(2)14-29(46-18-23(10-13-45-11-5-12-45)26(16-30(46)47)37(41,42)43)36(50)44-28(17-31(48)49)33-34(39)24(22-7-8-22)15-25(35(33)40)32-20(3)6-9-27(38)21(32)4;1-18(2)11-27(47-17-22(9-8-10-46(6)7)24(15-28(47)48)35(39,40)41)34(51)45-26(16-29(49)50)31-32(37)23(14-25(33(31)38)36(42,43)44)30-20(4)12-19(3)13-21(30)5/h14-17,19-20,24,29-30H,6-13,18H2,1-5H3,(H,44,50)(H,48,49);6,9,15-16,18-19,22,28-29H,5,7-8,10-14,17H2,1-4H3,(H,44,50)(H,48,49);12-15,17-18,26-27H,8-11,16H2,1-7H3,(H,45,51)(H,49,50)/t29-,30?;28-,29?;26-,27?/m000/s1.

What are the key properties of (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 2139.24 g/mol, XLogP of 23.57, 39 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(3-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid;(3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-cyclopropyl-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid;(3S)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 165054691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).