(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid

C23H22BrFN4O4S — CID 118095638

About (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid

(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid (PubChem CID 118095638) has the molecular formula C23H22BrFN4O4S and a molecular weight of 549.42 g/mol. Its IUPAC name is (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
• PubChem CID: 118095638
• Molecular Formula: C23H22BrFN4O4S
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.05
• IUPAC Name: (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
• SMILES: C=C1C[C@@H](C(=O)O)N(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2)C1
• InChI: InChI=1S/C23H22BrFN4O4S/c1-3-33-23(32)18-16(11-29-10-12(2)8-17(29)22(30)31)27-20(21-26-6-7-34-21)28-19(18)14-5-4-13(25)9-15(14)24/h4-7,9,17,19H,2-3,8,10-11H2,1H3,(H,27,28)(H,30,31)/t17-,19-/m0/s1
• InChIKey: ITHFFPITIYYWKJ-HKUYNNGSSA-N
• XLogP: 3.67
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid (CID 118095638) is (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid is C=C1C[C@@H](C(=O)O)N(CC2=C(C(=O)OCC)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2)C1.

What is the InChIKey of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

The InChIKey is ITHFFPITIYYWKJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22BrFN4O4S/c1-3-33-23(32)18-16(11-29-10-12(2)8-17(29)22(30)31)27-20(21-26-6-7-34-21)28-19(18)14-5-4-13(25)9-15(14)24/h4-7,9,17,19H,2-3,8,10-11H2,1H3,(H,27,28)(H,30,31)/t17-,19-/m0/s1.

What are the key properties of (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid?

(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid has a molecular weight of 549.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118095638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).