(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide

C28H33FN6O3 — CID 158747330

About (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide (PubChem CID 158747330) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide
• PubChem CID: 158747330
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-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)c1ccc(C)cc1F
• InChI: InChI=1S/C28H33FN6O3/c1-6-19(21-8-7-16(2)9-23(21)29)13-25(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-17(3)32-24(30)12-18/h7-10,12,14-15,19,22,26H,6,11,13H2,1-5H3,(H2,30,32)/t19-,22+,26-/m0/s1
• InChIKey: VICJBPJHUFXHIE-WSNOQYBDSA-N
• XLogP: 3.30
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide (CID 158747330) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-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)c1ccc(C)cc1F.

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

The InChIKey is VICJBPJHUFXHIE-WSNOQYBDSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-6-19(21-8-7-16(2)9-23(21)29)13-25(36)35-26(28(38)34(5)20-14-31-33(4)15-20)22(27(35)37)11-18-10-17(3)32-24(30)12-18/h7-10,12,14-15,19,22,26H,6,11,13H2,1-5H3,(H2,30,32)/t19-,22+,26-/m0/s1.

What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-4-methylphenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 158747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).