N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide

C41H31FN6O3 — CID 166823047

About N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide (PubChem CID 166823047) has the molecular formula C41H31FN6O3 and a molecular weight of 674.74 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide
• PubChem CID: 166823047
• Molecular Formula: C41H31FN6O3
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.24
• IUPAC Name: N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide
• SMILES: Cc1ccc(Cn2cc(NC(=O)c3coc(-c4ccc5c(c4)c(NC(=O)c4cccnn4)cn5Cc4ccc(F)cc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C41H31FN6O3/c1-26-8-10-27(11-9-26)21-47-23-35(32-5-2-3-7-37(32)47)44-40(49)30-20-39(51-25-30)29-14-17-38-33(19-29)36(45-41(50)34-6-4-18-43-46-34)24-48(38)22-28-12-15-31(42)16-13-28/h2-20,23-25H,21-22H2,1H3,(H,44,49)(H,45,50)
• InChIKey: FHYGTAXXQUXRFW-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide (CID 166823047) is N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide is Cc1ccc(Cn2cc(NC(=O)c3coc(-c4ccc5c(c4)c(NC(=O)c4cccnn4)cn5Cc4ccc(F)cc4)c3)c3ccccc32)cc1.

What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide?

The InChIKey is FHYGTAXXQUXRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN6O3/c1-26-8-10-27(11-9-26)21-47-23-35(32-5-2-3-7-37(32)47)44-40(49)30-20-39(51-25-30)29-14-17-38-33(19-29)36(45-41(50)34-6-4-18-43-46-34)24-48(38)22-28-12-15-31(42)16-13-28/h2-20,23-25H,21-22H2,1H3,(H,44,49)(H,45,50).

What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide?

N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide has a molecular weight of 674.74 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-fluorophenyl)methyl]-5-[4-[[1-[(4-methylphenyl)methyl]indol-3-yl]carbamoyl]furan-2-yl]indol-3-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 166823047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).