3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one

C27H24F4N6O3 — CID 137197898

About 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one

3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one (PubChem CID 137197898) has the molecular formula C27H24F4N6O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
• PubChem CID: 137197898
• Molecular Formula: C27H24F4N6O3
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.18
• IUPAC Name: 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one
• SMILES: CC[C@@H](c1cc(F)cc(F)c1)n1c(-c2cnn(C)c2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O
• InChI: InChI=1S/C27H24F4N6O3/c1-3-21(15-6-17(28)8-18(29)7-15)37-24(16-10-33-35(2)12-16)34-25(38)22(27(37)40)26(39)36-5-4-14(13-36)23-20(31)9-19(30)11-32-23/h6-12,14,21,38H,3-5,13H2,1-2H3/t14?,21-/m0/s1
• InChIKey: GVKWVUJTWJKSHZ-YNNZGITBSA-N
• XLogP: 3.93
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one (CID 137197898) is 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one.

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

The canonical SMILES for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one is CC[C@@H](c1cc(F)cc(F)c1)n1c(-c2cnn(C)c2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O.

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

The InChIKey is GVKWVUJTWJKSHZ-YNNZGITBSA-N. The full InChI is InChI=1S/C27H24F4N6O3/c1-3-21(15-6-17(28)8-18(29)7-15)37-24(16-10-33-35(2)12-16)34-25(38)22(27(37)40)26(39)36-5-4-14(13-36)23-20(31)9-19(30)11-32-23/h6-12,14,21,38H,3-5,13H2,1-2H3/t14?,21-/m0/s1.

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

3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one has a molecular weight of 556.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3,5-difluorophenyl)propyl]-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 137197898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).