(E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

C24H22BrF3N4O4S — CID 153412193

About (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

(E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (PubChem CID 153412193) has the molecular formula C24H22BrF3N4O4S and a molecular weight of 599.43 g/mol. Its IUPAC name is (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
• PubChem CID: 153412193
• Molecular Formula: C24H22BrF3N4O4S
• Molecular Weight: 599.43 g/mol
• Exact Mass: 598.05
• IUPAC Name: (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
• SMILES: COC(=O)C1=C(CN2C[C@@H](/C=C/C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H22BrF3N4O4S/c1-36-23(35)19-17(11-32-10-13(2-5-18(33)34)9-24(27,28)12-32)30-21(22-29-6-7-37-22)31-20(19)15-4-3-14(26)8-16(15)25/h2-8,13,20H,9-12H2,1H3,(H,30,31)(H,33,34)/b5-2+/t13-,20-/m0/s1
• InChIKey: BFEMRMQSKNVKSB-NQDGMNFASA-N
• XLogP: 4.16
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (CID 153412193) is (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is COC(=O)C1=C(CN2C[C@@H](/C=C/C(=O)O)CC(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is BFEMRMQSKNVKSB-NQDGMNFASA-N. The full InChI is InChI=1S/C24H22BrF3N4O4S/c1-36-23(35)19-17(11-32-10-13(2-5-18(33)34)9-24(27,28)12-32)30-21(22-29-6-7-37-22)31-20(19)15-4-3-14(26)8-16(15)25/h2-8,13,20H,9-12H2,1H3,(H,30,31)(H,33,34)/b5-2+/t13-,20-/m0/s1.

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

(E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid has a molecular weight of 599.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 153412193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).