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

C33H34N6O4 — CID 67238155

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

N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67238155) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• PubChem CID: 67238155
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• SMILES: O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccc(CN2CCOCC2)cc1)C(=O)NC1CC1
• InChI: InChI=1S/C33H34N6O4/c40-30(33(42)35-26-12-13-26)21-29(25-10-8-23(9-11-25)22-38-17-19-43-20-18-38)36-32(41)27-7-4-15-34-31(27)39-16-14-28(37-39)24-5-2-1-3-6-24/h1-11,14-16,26,29H,12-13,17-22H2,(H,35,42)(H,36,41)
• InChIKey: PQLHJZYHABFXFY-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67238155) is N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccc(CN2CCOCC2)cc1)C(=O)NC1CC1.

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

The InChIKey is PQLHJZYHABFXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c40-30(33(42)35-26-12-13-26)21-29(25-10-8-23(9-11-25)22-38-17-19-43-20-18-38)36-32(41)27-7-4-15-34-31(27)39-16-14-28(37-39)24-5-2-1-3-6-24/h1-11,14-16,26,29H,12-13,17-22H2,(H,35,42)(H,36,41).

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

N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-1-[4-(morpholin-4-ylmethyl)phenyl]-3,4-dioxobutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67238155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).