N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide

C36H39N5O4 — CID 123517658

About N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide

N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide (PubChem CID 123517658) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide
• PubChem CID: 123517658
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide
• SMILES: CCc1ccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)cc1NC(=O)CO
• InChI: InChI=1S/C36H39N5O4/c1-6-25-14-13-24(19-30(25)37-34(43)21-42)22-45-31-18-17-29(27-9-7-8-10-28(27)31)38-35(44)39-33-20-32(36(3,4)5)40-41(33)26-15-11-23(2)12-16-26/h7-20,42H,6,21-22H2,1-5H3,(H,37,43)(H2,38,39,44)
• InChIKey: VXDWSZJYFMRKBD-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide?

The IUPAC name of N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide (CID 123517658) is N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide?

The canonical SMILES for N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide is CCc1ccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)cc1NC(=O)CO.

What is the InChIKey of N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide?

The InChIKey is VXDWSZJYFMRKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-6-25-14-13-24(19-30(25)37-34(43)21-42)22-45-31-18-17-29(27-9-7-8-10-28(27)31)38-35(44)39-33-20-32(36(3,4)5)40-41(33)26-15-11-23(2)12-16-26/h7-20,42H,6,21-22H2,1-5H3,(H,37,43)(H2,38,39,44).

What are the key properties of N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide?

N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide has a molecular weight of 605.74 g/mol, XLogP of 7.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-ethylphenyl]-2-hydroxyacetamide is sourced from PubChem (CID 123517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).