5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole

C25H26F2N4O — CID 146521993

About 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole

5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole (PubChem CID 146521993) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole
• PubChem CID: 146521993
• Molecular Formula: C25H26F2N4O
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole
• SMILES: Fc1ccc(-n2c(C3CCOCC3)c(C3CCNCC3)c3cc4[nH]ncc4cc32)cc1F
• InChI: InChI=1S/C25H26F2N4O/c26-20-2-1-18(12-21(20)27)31-23-11-17-14-29-30-22(17)13-19(23)24(15-3-7-28-8-4-15)25(31)16-5-9-32-10-6-16/h1-2,11-16,28H,3-10H2,(H,29,30)
• InChIKey: VAORYOUQYZESCD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 54.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole?

The IUPAC name of 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole (CID 146521993) is 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole.

What is the SMILES notation for 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole?

The canonical SMILES for 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)c(C3CCNCC3)c3cc4[nH]ncc4cc32)cc1F.

What is the InChIKey of 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole?

The InChIKey is VAORYOUQYZESCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c26-20-2-1-18(12-21(20)27)31-23-11-17-14-29-30-22(17)13-19(23)24(15-3-7-28-8-4-15)25(31)16-5-9-32-10-6-16/h1-2,11-16,28H,3-10H2,(H,29,30).

What are the key properties of 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole?

5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole has a molecular weight of 436.51 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-6-(oxan-4-yl)-7-piperidin-4-yl-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146521993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).