5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide

C37H47N7O3 — CID 52941443

About 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide

5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide (PubChem CID 52941443) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide
• PubChem CID: 52941443
• Molecular Formula: C37H47N7O3
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.37
• IUPAC Name: 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NC1CCN(CCN2CCOCC2)CC1
• InChI: InChI=1S/C37H47N7O3/c1-26-12-13-29(24-31(26)35(45)38-28-14-16-42(17-15-28)18-19-43-20-22-47-23-21-43)44-34(25-33(41-44)37(2,3)4)40-36(46)39-32-11-7-9-27-8-5-6-10-30(27)32/h5-13,24-25,28H,14-23H2,1-4H3,(H,38,45)(H2,39,40,46)
• InChIKey: BUANBTMUMFMMJA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide?

The IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide (CID 52941443) is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide.

What is the SMILES notation for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide?

The canonical SMILES for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NC1CCN(CCN2CCOCC2)CC1.

What is the InChIKey of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide?

The InChIKey is BUANBTMUMFMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-26-12-13-29(24-31(26)35(45)38-28-14-16-42(17-15-28)18-19-43-20-22-47-23-21-43)44-34(25-33(41-44)37(2,3)4)40-36(46)39-32-11-7-9-27-8-5-6-10-30(27)32/h5-13,24-25,28H,14-23H2,1-4H3,(H,38,45)(H2,39,40,46).

What are the key properties of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide?

5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide has a molecular weight of 637.83 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 52941443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).