1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

C36H40N8O3 — CID 46235246

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 46235246) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 46235246
• Molecular Formula: C36H40N8O3
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CCNCC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C36H40N8O3/c1-23-9-11-25(12-10-23)44-33(22-31(43-44)36(2,3)4)42-35(46)40-29-13-14-30(28-8-6-5-7-27(28)29)47-26-17-20-38-32(21-26)41-34(45)39-24-15-18-37-19-16-24/h5-14,17,20-22,24,37H,15-16,18-19H2,1-4H3,(H2,40,42,46)(H2,38,39,41,45)
• InChIKey: WUXMHKROVSEUIG-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 134.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 46235246) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CCNCC4)c3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is WUXMHKROVSEUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3/c1-23-9-11-25(12-10-23)44-33(22-31(43-44)36(2,3)4)42-35(46)40-29-13-14-30(28-8-6-5-7-27(28)29)47-26-17-20-38-32(21-26)41-34(45)39-24-15-18-37-19-16-24/h5-14,17,20-22,24,37H,15-16,18-19H2,1-4H3,(H2,40,42,46)(H2,38,39,41,45).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 632.77 g/mol, XLogP of 7.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 46235246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).