N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C34H36ClN7O2 — CID 155101748

About N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101748) has the molecular formula C34H36ClN7O2 and a molecular weight of 610.16 g/mol. Its IUPAC name is N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155101748
• Molecular Formula: C34H36ClN7O2
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.26
• IUPAC Name: N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1ncn(C)c1-c1ccc(NC(=O)C(Cc2cc(-c3cccc(C(C)(C)N)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1
• InChI: InChI=1S/C34H36ClN7O2/c1-21-31(41(4)20-37-21)22-9-12-27(13-10-22)39-32(43)29(40-33(44)30-15-16-38-42(30)5)19-25-17-24(11-14-28(25)35)23-7-6-8-26(18-23)34(2,3)36/h6-18,20,29H,19,36H2,1-5H3,(H,39,43)(H,40,44)
• InChIKey: VQENRWCEWDSIKU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 119.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101748) is N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1ncn(C)c1-c1ccc(NC(=O)C(Cc2cc(-c3cccc(C(C)(C)N)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1.

What is the InChIKey of N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is VQENRWCEWDSIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7O2/c1-21-31(41(4)20-37-21)22-9-12-27(13-10-22)39-32(43)29(40-33(44)30-15-16-38-42(30)5)19-25-17-24(11-14-28(25)35)23-7-6-8-26(18-23)34(2,3)36/h6-18,20,29H,19,36H2,1-5H3,(H,39,43)(H,40,44).

What are the key properties of N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 610.16 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-(2-aminopropan-2-yl)phenyl]-2-chlorophenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).