3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one

C26H26F4N4O3S — CID 146690776

About 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one

3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one (PubChem CID 146690776) has the molecular formula C26H26F4N4O3S and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one
• PubChem CID: 146690776
• Molecular Formula: C26H26F4N4O3S
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one
• SMILES: C[C@H]1CCC[C@@H](C(=O)CCc2cc(-c3cnc(C(C)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H26F4N4O3S/c1-16-4-3-5-23(34(16)38(36,37)20-9-7-19(27)8-10-20)24(35)11-6-17-12-22(31-15-21(17)28)18-13-32-25(33-14-18)26(2,29)30/h7-10,12-16,23H,3-6,11H2,1-2H3/t16-,23-/m0/s1
• InChIKey: QGAKZXZLQNOGTM-HJPURHCSSA-N
• XLogP: 5.06
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one?

The IUPAC name of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one (CID 146690776) is 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one?

The canonical SMILES for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one is C[C@H]1CCC[C@@H](C(=O)CCc2cc(-c3cnc(C(C)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one?

The InChIKey is QGAKZXZLQNOGTM-HJPURHCSSA-N. The full InChI is InChI=1S/C26H26F4N4O3S/c1-16-4-3-5-23(34(16)38(36,37)20-9-7-19(27)8-10-20)24(35)11-6-17-12-22(31-15-21(17)28)18-13-32-25(33-14-18)26(2,29)30/h7-10,12-16,23H,3-6,11H2,1-2H3/t16-,23-/m0/s1.

What are the key properties of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one?

3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one has a molecular weight of 550.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one is sourced from PubChem (CID 146690776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).