N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide

C24H29N7O2 — CID 86894726

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide (PubChem CID 86894726) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
• PubChem CID: 86894726
• Molecular Formula: C24H29N7O2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.24
• IUPAC Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CN(C)CC2CCCN2c2cccnn2)n(Cc2ccco2)c1C
• InChI: InChI=1S/C24H29N7O2/c1-17-18(2)31(15-20-8-6-12-33-20)24(21(17)13-25)27-23(32)16-29(3)14-19-7-5-11-30(19)22-9-4-10-26-28-22/h4,6,8-10,12,19H,5,7,11,14-16H2,1-3H3,(H,27,32)
• InChIKey: HNWAKVXHPJFKHK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 103.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide (CID 86894726) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)CC2CCCN2c2cccnn2)n(Cc2ccco2)c1C.

What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

The InChIKey is HNWAKVXHPJFKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-17-18(2)31(15-20-8-6-12-33-20)24(21(17)13-25)27-23(32)16-29(3)14-19-7-5-11-30(19)22-9-4-10-26-28-22/h4,6,8-10,12,19H,5,7,11,14-16H2,1-3H3,(H,27,32).

What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide?

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide has a molecular weight of 447.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 86894726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).