5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane

C27H39FN6O2S2 — CID 161142080

About 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane

5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane (PubChem CID 161142080) has the molecular formula C27H39FN6O2S2 and a molecular weight of 562.78 g/mol. Its IUPAC name is 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane.

Molecular Properties

• Compound Name: 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane
• PubChem CID: 161142080
• Molecular Formula: C27H39FN6O2S2
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.26
• IUPAC Name: 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane
• SMILES: C.Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4F)cc32)n1.S.S
• InChI: InChI=1S/C26H31FN6O2.CH4.2H2S/c1-15-5-17-9-28-33(26-8-25(29-16(2)30-26)32-10-20-6-18(32)14-35-20)24(17)7-22(15)21-3-4-31(11-23(21)27)19-12-34-13-19;;;/h5,7-9,18-21,23H,3-4,6,10-14H2,1-2H3;1H4;2*1H2
• InChIKey: UNOQCQOQYFOTNQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane?

The IUPAC name of 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane (CID 161142080) is 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane.

What is the SMILES notation for 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane?

The canonical SMILES for 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane is C.Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4F)cc32)n1.S.S.

What is the InChIKey of 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane?

The InChIKey is UNOQCQOQYFOTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2.CH4.2H2S/c1-15-5-17-9-28-33(26-8-25(29-16(2)30-26)32-10-20-6-18(32)14-35-20)24(17)7-22(15)21-3-4-31(11-23(21)27)19-12-34-13-19;;;/h5,7-9,18-21,23H,3-4,6,10-14H2,1-2H3;1H4;2*1H2.

What are the key properties of 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane?

5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane has a molecular weight of 562.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane is sourced from PubChem (CID 161142080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).