N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C29H27N5O4 — CID 67238372

About N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67238372) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• PubChem CID: 67238372
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• SMILES: COc1ccc(C[C@@H](NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)C(=O)C(=O)NC2CC2)cc1
• InChI: InChI=1S/C29H27N5O4/c1-38-22-13-9-19(10-14-22)18-25(26(35)29(37)31-21-11-12-21)32-28(36)23-8-5-16-30-27(23)34-17-15-24(33-34)20-6-3-2-4-7-20/h2-10,13-17,21,25H,11-12,18H2,1H3,(H,31,37)(H,32,36)/t25-/m1/s1
• InChIKey: BWYWZFXBJPNSNR-RUZDIDTESA-N
• XLogP: 3.13
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67238372) is N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is COc1ccc(C[C@@H](NC(=O)c2cccnc2-n2ccc(-c3ccccc3)n2)C(=O)C(=O)NC2CC2)cc1.

What is the InChIKey of N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The InChIKey is BWYWZFXBJPNSNR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27N5O4/c1-38-22-13-9-19(10-14-22)18-25(26(35)29(37)31-21-11-12-21)32-28(36)23-8-5-16-30-27(23)34-17-15-24(33-34)20-6-3-2-4-7-20/h2-10,13-17,21,25H,11-12,18H2,1H3,(H,31,37)(H,32,36)/t25-/m1/s1.

What are the key properties of N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67238372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).