3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one

C28H25F4N5O4S — CID 175976166

About 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one

3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one (PubChem CID 175976166) has the molecular formula C28H25F4N5O4S and a molecular weight of 603.60 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175976166
• Molecular Formula: C28H25F4N5O4S
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.16
• IUPAC Name: 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
• SMILES: O=C1CCc2c1ccc(-c1scc3c(=O)n(CC4(O)CCN(C(=O)CC(C(F)F)n5ccc(F)n5)CC4)cnc13)c2F
• InChI: InChI=1S/C28H25F4N5O4S/c29-21-5-8-37(34-21)19(26(31)32)11-22(39)35-9-6-28(41,7-10-35)13-36-14-33-24-18(27(36)40)12-42-25(24)17-2-1-15-16(23(17)30)3-4-20(15)38/h1-2,5,8,12,14,19,26,41H,3-4,6-7,9-11,13H2
• InChIKey: NILZNULKXQJNEB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one (CID 175976166) is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one is O=C1CCc2c1ccc(-c1scc3c(=O)n(CC4(O)CCN(C(=O)CC(C(F)F)n5ccc(F)n5)CC4)cnc13)c2F.

What is the InChIKey of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one?

The InChIKey is NILZNULKXQJNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O4S/c29-21-5-8-37(34-21)19(26(31)32)11-22(39)35-9-6-28(41,7-10-35)13-36-14-33-24-18(27(36)40)12-42-25(24)17-2-1-15-16(23(17)30)3-4-20(15)38/h1-2,5,8,12,14,19,26,41H,3-4,6-7,9-11,13H2.

What are the key properties of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one?

3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one has a molecular weight of 603.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175976166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).