N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

C30H37FN4O5 — CID 98373520

About N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide

N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (PubChem CID 98373520) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• PubChem CID: 98373520
• Molecular Formula: C30H37FN4O5
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.27
• IUPAC Name: N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• SMILES: COc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1OC
• InChI: InChI=1S/C30H37FN4O5/c1-38-27-11-10-22(18-28(27)39-2)26-19-25(23-8-3-4-9-24(23)31)32-35(26)29(36)20-34(30(37)21-6-5-7-21)13-12-33-14-16-40-17-15-33/h3-4,8-11,18,21,26H,5-7,12-17,19-20H2,1-2H3/t26-/m1/s1
• InChIKey: JPMQDHORHITWNB-AREMUKBSSA-N
• XLogP: 3.48
• TPSA: 83.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (CID 98373520) is N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

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

The canonical SMILES for N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is COc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)cc1OC.

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

The InChIKey is JPMQDHORHITWNB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-38-27-11-10-22(18-28(27)39-2)26-19-25(23-8-3-4-9-24(23)31)32-35(26)29(36)20-34(30(37)21-6-5-7-21)13-12-33-14-16-40-17-15-33/h3-4,8-11,18,21,26H,5-7,12-17,19-20H2,1-2H3/t26-/m1/s1.

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

N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide has a molecular weight of 552.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 98373520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).