(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide

C25H29F2N7O3 — CID 139402926

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide (PubChem CID 139402926) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide
• PubChem CID: 139402926
• Molecular Formula: C25H29F2N7O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide
• SMILES: CCC(NC(=O)N1C(O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)ccc1F
• InChI: InChI=1S/C25H29F2N7O3/c1-4-19(16-13-15(26)5-6-18(16)27)31-25(37)34-21(23(36)33(3)24-30-9-10-32(24)2)17(22(34)35)11-14-7-8-29-20(28)12-14/h5-10,12-13,17,19,21-22,35H,4,11H2,1-3H3,(H2,28,29)(H,31,37)/t17-,19?,21+,22?/m1/s1
• InChIKey: VGVONYAFYZJAJE-KNWHQWALSA-N
• XLogP: 2.36
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide (CID 139402926) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide is CCC(NC(=O)N1C(O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cc(F)ccc1F.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide?

The InChIKey is VGVONYAFYZJAJE-KNWHQWALSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-4-19(16-13-15(26)5-6-18(16)27)31-25(37)34-21(23(36)33(3)24-30-9-10-32(24)2)17(22(34)35)11-14-7-8-29-20(28)12-14/h5-10,12-13,17,19,21-22,35H,4,11H2,1-3H3,(H2,28,29)(H,31,37)/t17-,19?,21+,22?/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(2,5-difluorophenyl)propyl]-4-hydroxy-2-N-methyl-2-N-(1-methylimidazol-2-yl)azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).