5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride

C23H32ClFN6OS2 — CID 158084025

About 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride

5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride (PubChem CID 158084025) has the molecular formula C23H32ClFN6OS2 and a molecular weight of 527.14 g/mol. Its IUPAC name is 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride
• PubChem CID: 158084025
• Molecular Formula: C23H32ClFN6OS2
• Molecular Weight: 527.14 g/mol
• Exact Mass: 526.18
• IUPAC Name: 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride
• SMILES: Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCNCC4F)cc32)n1.Cl.S.S
• InChI: InChI=1S/C23H27FN6O.ClH.2H2S/c1-13-5-15-9-26-30(21(15)7-19(13)18-3-4-25-10-20(18)24)23-8-22(27-14(2)28-23)29-11-17-6-16(29)12-31-17;;;/h5,7-9,16-18,20,25H,3-4,6,10-12H2,1-2H3;1H;2*1H2
• InChIKey: QMJQISJLWLTOMM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.14
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride (CID 158084025) is 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride.

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

The canonical SMILES for 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride is Cc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCNCC4F)cc32)n1.Cl.S.S.

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

The InChIKey is QMJQISJLWLTOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O.ClH.2H2S/c1-13-5-15-9-26-30(21(15)7-19(13)18-3-4-25-10-20(18)24)23-8-22(27-14(2)28-23)29-11-17-6-16(29)12-31-17;;;/h5,7-9,16-18,20,25H,3-4,6,10-12H2,1-2H3;1H;2*1H2.

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

5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride has a molecular weight of 527.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride is sourced from PubChem (CID 158084025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).