N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide

C35H38N6O5 — CID 140605815

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

N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide (PubChem CID 140605815) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide
• PubChem CID: 140605815
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide
• SMILES: COCC(ONC(C)=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
• InChI: InChI=1S/C35H38N6O5/c1-22-11-13-24(14-12-22)41-33(20-32(39-41)35(3,4)5)38-34(43)37-28-15-16-30(27-10-8-7-9-26(27)28)45-25-17-18-36-29(19-25)31(21-44-6)46-40-23(2)42/h7-20,31H,21H2,1-6H3,(H,40,42)(H2,37,38,43)
• InChIKey: PSBCXJNSDBFTFI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide (CID 140605815) is N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide.

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

The canonical SMILES for N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide is COCC(ONC(C)=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.

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

The InChIKey is PSBCXJNSDBFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-22-11-13-24(14-12-22)41-33(20-32(39-41)35(3,4)5)38-34(43)37-28-15-16-30(27-10-8-7-9-26(27)28)45-25-17-18-36-29(19-25)31(21-44-6)46-40-23(2)42/h7-20,31H,21H2,1-6H3,(H,40,42)(H2,37,38,43).

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

N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide has a molecular weight of 622.73 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide is sourced from PubChem (CID 140605815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).