1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C26H24F2N8O — CID 168991932

About 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 168991932) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 168991932
• Molecular Formula: C26H24F2N8O
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3cn(C4CC4(F)F)nc3C)n2)nn1
• InChI: InChI=1S/C26H24F2N8O/c1-14-4-8-23(33-32-14)30-17-5-7-21-20(10-17)29-13-35(21)24-9-6-18(16(3)37)25(31-24)19-12-36(34-15(19)2)22-11-26(22,27)28/h4-10,12-13,16,22,37H,11H2,1-3H3,(H,30,33)
• InChIKey: HTVRQGCUAKCEFC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 168991932) is 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-c3cn(C4CC4(F)F)nc3C)n2)nn1.

What is the InChIKey of 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is HTVRQGCUAKCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O/c1-14-4-8-23(33-32-14)30-17-5-7-21-20(10-17)29-13-35(21)24-9-6-18(16(3)37)25(31-24)19-12-36(34-15(19)2)22-11-26(22,27)28/h4-10,12-13,16,22,37H,11H2,1-3H3,(H,30,33).

What are the key properties of 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 502.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,2-difluorocyclopropyl)-3-methylpyrazol-4-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 168991932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).