(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

C25H27F2N7O3 — CID 139403019

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139403019) has the molecular formula C25H27F2N7O3 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139403019
• Molecular Formula: C25H27F2N7O3
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cccc(F)c1F
• InChI: InChI=1S/C25H27F2N7O3/c1-4-18(15-6-5-7-17(26)21(15)27)31-25(37)34-22(24(36)32(2)20-9-11-30-33(20)3)16(23(34)35)12-14-8-10-29-19(28)13-14/h5-11,13,16,18,22H,4,12H2,1-3H3,(H2,28,29)(H,31,37)/t16-,18-,22+/m1/s1
• InChIKey: JESUZVRLMPKAAN-CDMIOBSGSA-N
• XLogP: 2.57
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139403019) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C)c1cccc(F)c1F.

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

The InChIKey is JESUZVRLMPKAAN-CDMIOBSGSA-N. The full InChI is InChI=1S/C25H27F2N7O3/c1-4-18(15-6-5-7-17(26)21(15)27)31-25(37)34-22(24(36)32(2)20-9-11-30-33(20)3)16(23(34)35)12-14-8-10-29-19(28)13-14/h5-11,13,16,18,22H,4,12H2,1-3H3,(H2,28,29)(H,31,37)/t16-,18-,22+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 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-[(1R)-1-(2,3-difluorophenyl)propyl]-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).