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

C35H38N6O3 — CID 58564769

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

2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide (PubChem CID 58564769) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide
• PubChem CID: 58564769
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide
• SMILES: CCCNC(=O)Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
• InChI: InChI=1S/C35H38N6O3/c1-6-18-37-33(42)21-24-20-26(17-19-36-24)44-30-16-15-29(27-9-7-8-10-28(27)30)38-34(43)39-32-22-31(35(3,4)5)40-41(32)25-13-11-23(2)12-14-25/h7-17,19-20,22H,6,18,21H2,1-5H3,(H,37,42)(H2,38,39,43)
• InChIKey: ZKMPHHYJXZXFGM-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide (CID 58564769) is 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide.

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

The canonical SMILES for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide is CCCNC(=O)Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.

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

The InChIKey is ZKMPHHYJXZXFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-6-18-37-33(42)21-24-20-26(17-19-36-24)44-30-16-15-29(27-9-7-8-10-28(27)30)38-34(43)39-32-22-31(35(3,4)5)40-41(32)25-13-11-23(2)12-14-25/h7-17,19-20,22H,6,18,21H2,1-5H3,(H,37,42)(H2,38,39,43).

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

2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide has a molecular weight of 590.73 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide is sourced from PubChem (CID 58564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).