3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid

C25H24ClF3N4O4S — CID 147091282

About 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid

3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid (PubChem CID 147091282) has the molecular formula C25H24ClF3N4O4S and a molecular weight of 569.01 g/mol. Its IUPAC name is 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid
• PubChem CID: 147091282
• Molecular Formula: C25H24ClF3N4O4S
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.12
• IUPAC Name: 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C=C2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H24ClF3N4O4S/c1-3-37-24(36)20-17(11-33-12-25(28,29)10-18(33)13(2)8-19(34)35)31-22(23-30-6-7-38-23)32-21(20)15-5-4-14(27)9-16(15)26/h4-7,9-10,13,21H,3,8,11-12H2,1-2H3,(H,31,32)(H,34,35)/t13?,21-/m0/s1
• InChIKey: BIWBKUWWLNSXIW-KCSFHACMSA-N
• XLogP: 4.79
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid?

The IUPAC name of 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid (CID 147091282) is 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid.

What is the SMILES notation for 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid?

The canonical SMILES for 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C=C2C(C)CC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid?

The InChIKey is BIWBKUWWLNSXIW-KCSFHACMSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S/c1-3-37-24(36)20-17(11-33-12-25(28,29)10-18(33)13(2)8-19(34)35)31-22(23-30-6-7-38-23)32-21(20)15-5-4-14(27)9-16(15)26/h4-7,9-10,13,21H,3,8,11-12H2,1-2H3,(H,31,32)(H,34,35)/t13?,21-/m0/s1.

What are the key properties of 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid?

3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid has a molecular weight of 569.01 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-2H-pyrrol-5-yl]butanoic acid is sourced from PubChem (CID 147091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).