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

C26H28F2N4O4 — CID 24507321

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

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide (PubChem CID 24507321) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide
• PubChem CID: 24507321
• Molecular Formula: C26H28F2N4O4
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide
• SMILES: COc1cc(CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C2CC2)ccc1OC(F)F
• InChI: InChI=1S/C26H28F2N4O4/c1-16-17(2)32(14-20-5-4-10-35-20)25(21(16)12-29)30-24(33)15-31(19-7-8-19)13-18-6-9-22(36-26(27)28)23(11-18)34-3/h4-6,9-11,19,26H,7-8,13-15H2,1-3H3,(H,30,33)
• InChIKey: XMUUXLKMTZJVNZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 92.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide (CID 24507321) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide.

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

The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide is COc1cc(CN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)C2CC2)ccc1OC(F)F.

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

The InChIKey is XMUUXLKMTZJVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-16-17(2)32(14-20-5-4-10-35-20)25(21(16)12-29)30-24(33)15-31(19-7-8-19)13-18-6-9-22(36-26(27)28)23(11-18)34-3/h4-6,9-11,19,26H,7-8,13-15H2,1-3H3,(H,30,33).

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

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide has a molecular weight of 498.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide is sourced from PubChem (CID 24507321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).