N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

C30H34ClF2N5O7 — CID 167689017

About N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 167689017) has the molecular formula C30H34ClF2N5O7 and a molecular weight of 650.08 g/mol. Its IUPAC name is N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 167689017
• Molecular Formula: C30H34ClF2N5O7
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.21
• IUPAC Name: N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CC(=O)CCOCCN)C4)c(Cl)c3)n2C)c(F)c1F.O=CO
• InChI: InChI=1S/C29H32ClF2N5O5.CH2O2/c1-36-23(21-5-6-24(41-2)26(32)25(21)31)15-34-27(36)28(39)35-18-3-4-20(22(30)14-18)29(40)37-10-7-17(16-37)13-19(38)8-11-42-12-9-33;2-1-3/h3-6,14-15,17H,7-13,16,33H2,1-2H3,(H,35,39);1H,(H,2,3)
• InChIKey: WQLXXQJYUXFQMS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (CID 167689017) is N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CC(=O)CCOCCN)C4)c(Cl)c3)n2C)c(F)c1F.O=CO.

What is the InChIKey of N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is WQLXXQJYUXFQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O5.CH2O2/c1-36-23(21-5-6-24(41-2)26(32)25(21)31)15-34-27(36)28(39)35-18-3-4-20(22(30)14-18)29(40)37-10-7-17(16-37)13-19(38)8-11-42-12-9-33;2-1-3/h3-6,14-15,17H,7-13,16,33H2,1-2H3,(H,35,39);1H,(H,2,3).

What are the key properties of N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 650.08 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(2-aminoethoxy)-2-oxobutyl]pyrrolidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 167689017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).