(2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C22H23F3N4O5 — CID 162545040

About (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

(2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 162545040) has the molecular formula C22H23F3N4O5 and a molecular weight of 480.44 g/mol. Its IUPAC name is (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• PubChem CID: 162545040
• Molecular Formula: C22H23F3N4O5
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.16
• IUPAC Name: (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(C(N)=CC=O)=NC1(C)c1ccc(F)cc1
• InChI: InChI=1S/C22H23F3N4O5/c1-21(12-3-5-13(23)6-4-12)17(20(33)34-2)15(27-18(28-21)14(26)7-8-30)10-29-11-22(24,25)9-16(29)19(31)32/h3-8,16H,9-11,26H2,1-2H3,(H,27,28)(H,31,32)/t16-,21?/m0/s1
• InChIKey: HIJHTGXZEGWFAT-BJQOMGFOSA-N
• XLogP: 1.31
• TPSA: 134.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 162545040) is (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(C(N)=CC=O)=NC1(C)c1ccc(F)cc1.

What is the InChIKey of (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The InChIKey is HIJHTGXZEGWFAT-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H23F3N4O5/c1-21(12-3-5-13(23)6-4-12)17(20(33)34-2)15(27-18(28-21)14(26)7-8-30)10-29-11-22(24,25)9-16(29)19(31)32/h3-8,16H,9-11,26H2,1-2H3,(H,27,28)(H,31,32)/t16-,21?/m0/s1.

What are the key properties of (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

(2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-(1-amino-3-oxoprop-1-enyl)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162545040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).