N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide

C36H38N6O4 — CID 134427026

About N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide

N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide (PubChem CID 134427026) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
• PubChem CID: 134427026
• Molecular Formula: C36H38N6O4
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.30
• IUPAC Name: N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CCOCC4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C36H38N6O4/c1-3-4-7-26-22-34(42(41-26)27-12-10-24(2)11-13-27)40-36(44)38-31-14-15-32(30-9-6-5-8-29(30)31)46-28-16-19-37-33(23-28)39-35(43)25-17-20-45-21-18-25/h5-6,8-16,19,22-23,25H,3-4,7,17-18,20-21H2,1-2H3,(H,37,39,43)(H2,38,40,44)
• InChIKey: DZKFTRGZIJWOAI-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide?

The IUPAC name of N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide (CID 134427026) is N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide.

What is the SMILES notation for N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide?

The canonical SMILES for N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CCOCC4)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide?

The InChIKey is DZKFTRGZIJWOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-3-4-7-26-22-34(42(41-26)27-12-10-24(2)11-13-27)40-36(44)38-31-14-15-32(30-9-6-5-8-29(30)31)46-28-16-19-37-33(23-28)39-35(43)25-17-20-45-21-18-25/h5-6,8-16,19,22-23,25H,3-4,7,17-18,20-21H2,1-2H3,(H,37,39,43)(H2,38,40,44).

What are the key properties of N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide?

N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 7.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 134427026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).