2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C25H28F2N4O7S — CID 90654753

About 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 90654753) has the molecular formula C25H28F2N4O7S and a molecular weight of 566.58 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 90654753
• Molecular Formula: C25H28F2N4O7S
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C21H22F2N4OS.C4H6O6/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19;5-1(3(7)8)2(6)4(9)10/h2-3,7,11,13H,4-6,8-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: HTOAPQCNPWURBJ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 158.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 90654753) is 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is HTOAPQCNPWURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS.C4H6O6/c1-14-16(13-27(25-14)20-17(22)3-2-7-24-20)12-26-8-5-21(6-9-26)19-15(4-10-28-21)11-18(23)29-19;5-1(3(7)8)2(6)4(9)10/h2-3,7,11,13H,4-6,8-10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?

2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 566.58 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 90654753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).