N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide

C36H39N7O4 — CID 53241899

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

N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide (PubChem CID 53241899) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 53241899
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N4CCOCC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C36H39N7O4/c1-24-9-11-26(12-10-24)43-33(22-31(41-43)36(2,3)4)40-34(44)38-29-13-14-30(28-8-6-5-7-27(28)29)47-23-25-15-16-37-32(21-25)39-35(45)42-17-19-46-20-18-42/h5-16,21-22H,17-20,23H2,1-4H3,(H,37,39,45)(H2,38,40,44)
• InChIKey: WQJBZQGFGJVAEK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide (CID 53241899) is N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N4CCOCC4)c3)c3ccccc23)cc1.

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

The InChIKey is WQJBZQGFGJVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-24-9-11-26(12-10-24)43-33(22-31(41-43)36(2,3)4)40-34(44)38-29-13-14-30(28-8-6-5-7-27(28)29)47-23-25-15-16-37-32(21-25)39-35(45)42-17-19-46-20-18-42/h5-16,21-22H,17-20,23H2,1-4H3,(H,37,39,45)(H2,38,40,44).

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

N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide has a molecular weight of 633.75 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 53241899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).