2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one

C20H21F3N4O3 — CID 57388369

About 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one

2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one (PubChem CID 57388369) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one
• PubChem CID: 57388369
• Molecular Formula: C20H21F3N4O3
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.16
• IUPAC Name: 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one
• SMILES: C[C@H]1Cc2c(ccc(F)c2F)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)n1C
• InChI: InChI=1S/C20H21F3N4O3/c1-11-9-12-14(4-3-13(21)17(12)22)27(11)16(28)10-15-24-19(18(23)20(29)25(15)2)26-5-7-30-8-6-26/h3-4,11H,5-10H2,1-2H3/t11-/m0/s1
• InChIKey: KHAPPDOWBUJMLQ-NSHDSACASA-N
• XLogP: 1.55
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one?

The IUPAC name of 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one (CID 57388369) is 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one.

What is the SMILES notation for 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one?

The canonical SMILES for 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one is C[C@H]1Cc2c(ccc(F)c2F)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=O)n1C.

What is the InChIKey of 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one?

The InChIKey is KHAPPDOWBUJMLQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-11-9-12-14(4-3-13(21)17(12)22)27(11)16(28)10-15-24-19(18(23)20(29)25(15)2)26-5-7-30-8-6-26/h3-4,11H,5-10H2,1-2H3/t11-/m0/s1.

What are the key properties of 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one?

2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one has a molecular weight of 422.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-fluoro-3-methyl-6-morpholin-4-ylpyrimidin-4-one is sourced from PubChem (CID 57388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).