6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C23H33FN8O — CID 131709795

About 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 131709795) has the molecular formula C23H33FN8O and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

• Compound Name: 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
• PubChem CID: 131709795
• Molecular Formula: C23H33FN8O
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.28
• IUPAC Name: 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
• SMILES: Cn1cc(N2CCN(c3cc(C4NNC5CC(F)C(OC6(C)CC6)CC54)ncn3)CC2)cn1
• InChI: InChI=1S/C23H33FN8O/c1-23(3-4-23)33-20-9-16-18(10-17(20)24)28-29-22(16)19-11-21(26-14-25-19)32-7-5-31(6-8-32)15-12-27-30(2)13-15/h11-14,16-18,20,22,28-29H,3-10H2,1-2H3
• InChIKey: BXAMPEJEJZKXDA-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 83.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?

The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 131709795) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?

The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Cn1cc(N2CCN(c3cc(C4NNC5CC(F)C(OC6(C)CC6)CC54)ncn3)CC2)cn1.

What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?

The InChIKey is BXAMPEJEJZKXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN8O/c1-23(3-4-23)33-20-9-16-18(10-17(20)24)28-29-22(16)19-11-21(26-14-25-19)32-7-5-31(6-8-32)15-12-27-30(2)13-15/h11-14,16-18,20,22,28-29H,3-10H2,1-2H3.

What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 456.57 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 131709795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).