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

C29H35FN4O4 — CID 93133837

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

N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (PubChem CID 93133837) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• PubChem CID: 93133837
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
• SMILES: COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)C3CCC3)[C@H](c3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C29H35FN4O4/c1-37-25-7-3-6-23(18-25)26-19-27(21-8-10-24(30)11-9-21)34(31-26)28(35)20-33(29(36)22-4-2-5-22)13-12-32-14-16-38-17-15-32/h3,6-11,18,22,27H,2,4-5,12-17,19-20H2,1H3/t27-/m0/s1
• InChIKey: CJZOVMFUQKPITB-MHZLTWQESA-N
• XLogP: 3.47
• TPSA: 74.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide (CID 93133837) is N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide.

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

The canonical SMILES for N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is COc1cccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)C3CCC3)[C@H](c3ccc(F)cc3)C2)c1.

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

The InChIKey is CJZOVMFUQKPITB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-37-25-7-3-6-23(18-25)26-19-27(21-8-10-24(30)11-9-21)34(31-26)28(35)20-33(29(36)22-4-2-5-22)13-12-32-14-16-38-17-15-32/h3,6-11,18,22,27H,2,4-5,12-17,19-20H2,1H3/t27-/m0/s1.

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

N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide has a molecular weight of 522.62 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide is sourced from PubChem (CID 93133837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).