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

C24H22ClF3N4O4S — CID 139302974

About (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-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]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid (PubChem CID 139302974) has the molecular formula C24H22ClF3N4O4S and a molecular weight of 554.98 g/mol. Its IUPAC name is (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid
• PubChem CID: 139302974
• Molecular Formula: C24H22ClF3N4O4S
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.10
• IUPAC Name: (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(/C=C/C(=O)O)C(F)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H22ClF3N4O4S/c1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34)/b6-3+/t13?,20-/m0/s1
• InChIKey: WGFNBTBEGCOZJI-RJDASXTJSA-N
• XLogP: 4.05
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	4.05
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-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid (CID 139302974) is (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid.

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

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

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

The InChIKey is WGFNBTBEGCOZJI-RJDASXTJSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4S/c1-2-36-23(35)19-17(11-32-10-13(3-6-18(33)34)24(27,28)12-32)30-21(22-29-7-8-37-22)31-20(19)15-5-4-14(26)9-16(15)25/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,33,34)/b6-3+/t13?,20-/m0/s1.

What are the key properties of (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-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]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid has a molecular weight of 554.98 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 139302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).