3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid

C69H65Br2ClF6N12O12S3 — CID 163801136

About 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid

3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid (PubChem CID 163801136) has the molecular formula C69H65Br2ClF6N12O12S3 and a molecular weight of 1659.80 g/mol. Its IUPAC name is 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid
• PubChem CID: 163801136
• Molecular Formula: C69H65Br2ClF6N12O12S3
• Molecular Weight: 1659.80 g/mol
• Exact Mass: 1656.20
• IUPAC Name: 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)C2/C=C/C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C2/C=C/C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H23BrF2N4O4S.C23H21BrF2N4O4S.C23H21ClF2N4O4S/c3*1-2-34-23(33)19-16(11-30-10-15(26)17(30)5-6-18(31)32)28-21(22-27-7-8-35-22)29-20(19)13-4-3-12(25)9-14(13)24/h3-4,7-9,15,17,20H,2,5-6,10-11H2,1H3,(H,28,29)(H,31,32);2*3-9,15,17,20H,2,10-11H2,1H3,(H,28,29)(H,31,32)/b;2*6-5+/t3*15?,17?,20-/m000/s1
• InChIKey: NFBJWNRZLFHYTG-NKYMRLJRSA-N
• XLogP: 10.96
• TPSA: 312.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.80
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid?

The IUPAC name of 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid (CID 163801136) is 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid?

The canonical SMILES for 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid is CCOC(=O)C1=C(CN2CC(F)C2/C=C/C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C2/C=C/C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)C2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid?

The InChIKey is NFBJWNRZLFHYTG-NKYMRLJRSA-N. The full InChI is InChI=1S/C23H23BrF2N4O4S.C23H21BrF2N4O4S.C23H21ClF2N4O4S/c3*1-2-34-23(33)19-16(11-30-10-15(26)17(30)5-6-18(31)32)28-21(22-27-7-8-35-22)29-20(19)13-4-3-12(25)9-14(13)24/h3-4,7-9,15,17,20H,2,5-6,10-11H2,1H3,(H,28,29)(H,31,32);2*3-9,15,17,20H,2,10-11H2,1H3,(H,28,29)(H,31,32)/b;2*6-5+/t3*15?,17?,20-/m000/s1.

What are the key properties of 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid?

3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid has a molecular weight of 1659.80 g/mol, XLogP of 10.96, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]propanoic acid;(E)-3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid;(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 163801136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).