2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole

C34H31F2N5O — CID 164883952

About 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole

2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole (PubChem CID 164883952) has the molecular formula C34H31F2N5O and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole
• PubChem CID: 164883952
• Molecular Formula: C34H31F2N5O
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole
• SMILES: COc1ccc(F)cc1C(c1nc2ccccc2[nH]1)n1cc2ccc(-c3ccc(C4CCN(C)CC4)cc3)c(F)c2n1
• InChI: InChI=1S/C34H31F2N5O/c1-40-17-15-22(16-18-40)21-7-9-23(10-8-21)26-13-11-24-20-41(39-32(24)31(26)36)33(27-19-25(35)12-14-30(27)42-2)34-37-28-5-3-4-6-29(28)38-34/h3-14,19-20,22,33H,15-18H2,1-2H3,(H,37,38)
• InChIKey: BMEZMJUVJKDXIJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole?

The IUPAC name of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole (CID 164883952) is 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole.

What is the SMILES notation for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole?

The canonical SMILES for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole is COc1ccc(F)cc1C(c1nc2ccccc2[nH]1)n1cc2ccc(-c3ccc(C4CCN(C)CC4)cc3)c(F)c2n1.

What is the InChIKey of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole?

The InChIKey is BMEZMJUVJKDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O/c1-40-17-15-22(16-18-40)21-7-9-23(10-8-21)26-13-11-24-20-41(39-32(24)31(26)36)33(27-19-25(35)12-14-30(27)42-2)34-37-28-5-3-4-6-29(28)38-34/h3-14,19-20,22,33H,15-18H2,1-2H3,(H,37,38).

What are the key properties of 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole?

2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole has a molecular weight of 563.65 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]indazole is sourced from PubChem (CID 164883952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).