(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide

C109H123F7N24O12 — CID 158673503

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide (PubChem CID 158673503) has the molecular formula C109H123F7N24O12 and a molecular weight of 2094.32 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
• PubChem CID: 158673503
• Molecular Formula: C109H123F7N24O12
• Molecular Weight: 2094.32 g/mol
• Exact Mass: 2092.96
• IUPAC Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
• SMILES: CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(C)c1F.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(F)c1C.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)c(F)c(F)c1.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)c(F)c1F
• InChI: InChI=1S/2C28H33FN6O3.C27H30F2N6O3.C26H27F3N6O3/c1-6-19(21-8-7-9-23(29)17(21)3)13-25(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-16(2)32-24(30)12-18;1-6-19(21-9-7-8-16(2)25(21)29)13-24(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-17(3)32-23(30)12-18;1-5-17(18-7-6-15(2)22(28)23(18)29)14-21(36)35-24(26(38)34(4)27-32-10-11-33(27)3)19(25(35)37)12-16-8-9-31-20(30)13-16;1-4-15(16-11-18(27)22(29)19(28)12-16)13-21(36)35-23(25(38)34(3)26-32-7-8-33(26)2)17(24(35)37)9-14-5-6-31-20(30)10-14/h2*7-10,12,14-15,19,22,26H,6,11,13H2,1-5H3,(H2,30,32);6-11,13,17,19,24H,5,12,14H2,1-4H3,(H2,30,31);5-8,10-12,15,17,23H,4,9,13H2,1-3H3,(H2,30,31)/t2*19-,22+,26-;17-,19+,24-;15-,17+,23-/m0000/s1
• InChIKey: IEFSFILZTKTOBQ-PYHKJFIKSA-N
• XLogP: 12.68
• TPSA: 457.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2094.32
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide (CID 158673503) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(C)c1F.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1cccc(F)c1C.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)c(F)c(F)c1.CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)c(F)c1F.

What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?

The InChIKey is IEFSFILZTKTOBQ-PYHKJFIKSA-N. The full InChI is InChI=1S/2C28H33FN6O3.C27H30F2N6O3.C26H27F3N6O3/c1-6-19(21-8-7-9-23(29)17(21)3)13-25(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-16(2)32-24(30)12-18;1-6-19(21-9-7-8-16(2)25(21)29)13-24(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-17(3)32-23(30)12-18;1-5-17(18-7-6-15(2)22(28)23(18)29)14-21(36)35-24(26(38)34(4)27-32-10-11-33(27)3)19(25(35)37)12-16-8-9-31-20(30)13-16;1-4-15(16-11-18(27)22(29)19(28)12-16)13-21(36)35-23(25(38)34(3)26-32-7-8-33(26)2)17(24(35)37)9-14-5-6-31-20(30)10-14/h2*7-10,12,14-15,19,22,26H,6,11,13H2,1-5H3,(H2,30,32);6-11,13,17,19,24H,5,12,14H2,1-4H3,(H2,30,31);5-8,10-12,15,17,23H,4,9,13H2,1-3H3,(H2,30,31)/t2*19-,22+,26-;17-,19+,24-;15-,17+,23-/m0000/s1.

What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide?

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide has a molecular weight of 2094.32 g/mol, XLogP of 12.68, 32 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-3-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-2-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,3-difluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 158673503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).