N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

C28H37N5O4 — CID 93134151

About N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (PubChem CID 93134151) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• PubChem CID: 93134151
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• SMILES: COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1
• InChI: InChI=1S/C28H37N5O4/c1-30-12-4-7-25(30)24-19-26(21-8-10-23(36-2)11-9-21)33(29-24)27(34)20-32(28(35)22-5-3-6-22)14-13-31-15-17-37-18-16-31/h4,7-12,22,26H,3,5-6,13-20H2,1-2H3/t26-/m1/s1
• InChIKey: NFHWPTFDZAHKNE-AREMUKBSSA-N
• XLogP: 2.67
• TPSA: 79.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?

The IUPAC name of N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (CID 93134151) is N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

What is the SMILES notation for N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?

The canonical SMILES for N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1.

What is the InChIKey of N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?

The InChIKey is NFHWPTFDZAHKNE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-30-12-4-7-25(30)24-19-26(21-8-10-23(36-2)11-9-21)33(29-24)27(34)20-32(28(35)22-5-3-6-22)14-13-31-15-17-37-18-16-31/h4,7-12,22,26H,3,5-6,13-20H2,1-2H3/t26-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide?

N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide has a molecular weight of 507.64 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 93134151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).