2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid

C24H25ClF2N4O5S — CID 134534032

About 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid

2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 134534032) has the molecular formula C24H25ClF2N4O5S and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid
• PubChem CID: 134534032
• Molecular Formula: C24H25ClF2N4O5S
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.12
• IUPAC Name: 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)CC2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H25ClF2N4O5S/c1-2-36-24(34)20-18(10-31-9-14(27)7-15(31)11-35-12-19(32)33)29-22(23-28-5-6-37-23)30-21(20)16-4-3-13(26)8-17(16)25/h3-6,8,14-15,21H,2,7,9-12H2,1H3,(H,29,30)(H,32,33)/t14?,15?,21-/m0/s1
• InChIKey: SKURZZGVJQZFRN-XFMWISLNSA-N
• XLogP: 3.36
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid (CID 134534032) is 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid.

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

The canonical SMILES for 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid is CCOC(=O)C1=C(CN2CC(F)CC2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid?

The InChIKey is SKURZZGVJQZFRN-XFMWISLNSA-N. The full InChI is InChI=1S/C24H25ClF2N4O5S/c1-2-36-24(34)20-18(10-31-9-14(27)7-15(31)11-35-12-19(32)33)29-22(23-28-5-6-37-23)30-21(20)16-4-3-13(26)8-17(16)25/h3-6,8,14-15,21H,2,7,9-12H2,1H3,(H,29,30)(H,32,33)/t14?,15?,21-/m0/s1.

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

2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 555.00 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 134534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).