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

C28H25F3N4O3S — CID 137198166

IUPAC3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
SMILESCC[C@@H](c1cc(F)cc(F)c1)n1c(-c2nc(C)cs2)nc(O)c(C(=O)N2CCC(c3ccc(F)cc3)C2)c1=O
InChIInChI=1S/C28H25F3N4O3S/c1-3-22(18-10-20(30)12-21(31)11-18)35-24(26-32-15(2)14-39-26)33-25(36)23(28(35)38)27(37)34-9-8-17(13-34)16-4-6-19(29)7-5-16/h4-7,10-12,14,17,22,36H,3,8-9,13H2,1-2H3/t17?,22-/m0/s1
InChIKeyGFLLNAWIFRTKSH-UGNFMNBCSA-N
MW554.59 g/mol
LogP5.43
Rot. Bonds6

About 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-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-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one (PubChem CID 137198166) 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-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
PubChem CID137198166
Molecular FormulaC28H25F3N4O3S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Name3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one
SMILESCC[C@@H](c1cc(F)cc(F)c1)n1c(-c2nc(C)cs2)nc(O)c(C(=O)N2CCC(c3ccc(F)cc3)C2)c1=O
InChIInChI=1S/C28H25F3N4O3S/c1-3-22(18-10-20(30)12-21(31)11-18)35-24(26-32-15(2)14-39-26)33-25(36)23(28(35)38)27(37)34-9-8-17(13-34)16-4-6-19(29)7-5-16/h4-7,10-12,14,17,22,36H,3,8-9,13H2,1-2H3/t17?,22-/m0/s1
InChIKeyGFLLNAWIFRTKSH-UGNFMNBCSA-N
XLogP5.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-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-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one (CID 137198166) is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-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-(4-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-(4-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(c3ccc(F)cc3)C2)c1=O.
What is the InChIKey of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one?
The InChIKey is GFLLNAWIFRTKSH-UGNFMNBCSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c1-3-22(18-10-20(30)12-21(31)11-18)35-24(26-32-15(2)14-39-26)33-25(36)23(28(35)38)27(37)34-9-8-17(13-34)16-4-6-19(29)7-5-16/h4-7,10-12,14,17,22,36H,3,8-9,13H2,1-2H3/t17?,22-/m0/s1.
What are the key properties of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(4-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-(4-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-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-one is sourced from PubChem (CID 137198166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).