3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

C29H39FN8O — CID 165137965

About 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (PubChem CID 165137965) has the molecular formula C29H39FN8O and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
• PubChem CID: 165137965
• Molecular Formula: C29H39FN8O
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.32
• IUPAC Name: 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
• SMILES: CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CN6CCN(CC7(F)CNC7)CC6)CC5)ncn4)c3c2)CC1
• InChI: InChI=1S/C29H39FN8O/c1-28(6-7-28)39-22-2-3-24-23(14-22)27(35-34-24)25-15-26(33-20-32-25)38-8-4-21(5-9-38)16-36-10-12-37(13-11-36)19-29(30)17-31-18-29/h2-3,14-15,20-21,31H,4-13,16-19H2,1H3,(H,34,35)
• InChIKey: HOVODQYWJPZAEF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?

The IUPAC name of 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (CID 165137965) is 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.

What is the SMILES notation for 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?

The canonical SMILES for 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CN6CCN(CC7(F)CNC7)CC6)CC5)ncn4)c3c2)CC1.

What is the InChIKey of 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?

The InChIKey is HOVODQYWJPZAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O/c1-28(6-7-28)39-22-2-3-24-23(14-22)27(35-34-24)25-15-26(33-20-32-25)38-8-4-21(5-9-38)16-36-10-12-37(13-11-36)19-29(30)17-31-18-29/h2-3,14-15,20-21,31H,4-13,16-19H2,1H3,(H,34,35).

What are the key properties of 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?

3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole has a molecular weight of 534.68 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[(3-fluoroazetidin-3-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is sourced from PubChem (CID 165137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).