N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C34H36N6O5 — CID 67238493

About N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67238493) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• PubChem CID: 67238493
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• SMILES: O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccc(OCCN2CCOCC2)cc1)C(=O)NC1CC1
• InChI: InChI=1S/C34H36N6O5/c41-31(34(43)36-26-10-11-26)23-30(25-8-12-27(13-9-25)45-22-19-39-17-20-44-21-18-39)37-33(42)28-7-4-15-35-32(28)40-16-14-29(38-40)24-5-2-1-3-6-24/h1-9,12-16,26,30H,10-11,17-23H2,(H,36,43)(H,37,42)
• InChIKey: AVQQYCKRQUQNGO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67238493) is N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccc(OCCN2CCOCC2)cc1)C(=O)NC1CC1.

What is the InChIKey of N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The InChIKey is AVQQYCKRQUQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5/c41-31(34(43)36-26-10-11-26)23-30(25-8-12-27(13-9-25)45-22-19-39-17-20-44-21-18-39)37-33(42)28-7-4-15-35-32(28)40-16-14-29(38-40)24-5-2-1-3-6-24/h1-9,12-16,26,30H,10-11,17-23H2,(H,36,43)(H,37,42).

What are the key properties of N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67238493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).