3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one

C28H25F3N4O3S — CID 137198018

About 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one

3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one (PubChem CID 137198018) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
• PubChem CID: 137198018
• Molecular Formula: C28H25F3N4O3S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
• SMILES: CC[C@@H](c1cc(F)cc(F)c1)n1c(-c2nc(C)cs2)nc(O)c(C(=O)N2CCC(c3ccccc3F)C2)c1=O
• InChI: InChI=1S/C28H25F3N4O3S/c1-3-22(17-10-18(29)12-19(30)11-17)35-24(26-32-15(2)14-39-26)33-25(36)23(28(35)38)27(37)34-9-8-16(13-34)20-6-4-5-7-21(20)31/h4-7,10-12,14,16,22,36H,3,8-9,13H2,1-2H3/t16?,22-/m0/s1
• InChIKey: FUBKIVFDAZTADU-XLDIYJRPSA-N
• XLogP: 5.43
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one?

The IUPAC name of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one (CID 137198018) is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one.

What is the SMILES notation for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one?

The canonical SMILES for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one is CC[C@@H](c1cc(F)cc(F)c1)n1c(-c2nc(C)cs2)nc(O)c(C(=O)N2CCC(c3ccccc3F)C2)c1=O.

What is the InChIKey of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one?

The InChIKey is FUBKIVFDAZTADU-XLDIYJRPSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c1-3-22(17-10-18(29)12-19(30)11-17)35-24(26-32-15(2)14-39-26)33-25(36)23(28(35)38)27(37)34-9-8-16(13-34)20-6-4-5-7-21(20)31/h4-7,10-12,14,16,22,36H,3,8-9,13H2,1-2H3/t16?,22-/m0/s1.

What are the key properties of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one?

3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one has a molecular weight of 554.59 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one is sourced from PubChem (CID 137198018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).