1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C23H20ClF3N6O2S — CID 137126270

About 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 137126270) has the molecular formula C23H20ClF3N6O2S and a molecular weight of 536.97 g/mol. Its IUPAC name is 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• PubChem CID: 137126270
• Molecular Formula: C23H20ClF3N6O2S
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.10
• IUPAC Name: 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• SMILES: Cn1ccc(C2=C(CN3CC(F)(F)CC3C(=O)O)NC(c3nccs3)=NC2c2ccc(F)cc2Cl)n1
• InChI: InChI=1S/C23H20ClF3N6O2S/c1-32-6-4-15(31-32)18-16(10-33-11-23(26,27)9-17(33)22(34)35)29-20(21-28-5-7-36-21)30-19(18)13-3-2-12(25)8-14(13)24/h2-8,17,19H,9-11H2,1H3,(H,29,30)(H,34,35)
• InChIKey: AXJFQHZTWIFCSH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 137126270) is 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is Cn1ccc(C2=C(CN3CC(F)(F)CC3C(=O)O)NC(c3nccs3)=NC2c2ccc(F)cc2Cl)n1.

What is the InChIKey of 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

The InChIKey is AXJFQHZTWIFCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2S/c1-32-6-4-15(31-32)18-16(10-33-11-23(26,27)9-17(33)22(34)35)29-20(21-28-5-7-36-21)30-19(18)13-3-2-12(25)8-14(13)24/h2-8,17,19H,9-11H2,1H3,(H,29,30)(H,34,35).

What are the key properties of 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid?

1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 536.97 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137126270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).