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

C39H41N7O4 — CID 160763577

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

2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane (PubChem CID 160763577) has the molecular formula C39H41N7O4 and a molecular weight of 671.80 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-cyclopropylacetamide;isocyanatocyclopropane.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane
• PubChem CID: 160763577
• Molecular Formula: C39H41N7O4
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.32
• IUPAC Name: 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(=O)NC4CC4)c3)c3ccccc23)cc1.O=C=NC1CC1
• InChI: InChI=1S/C35H36N6O3.C4H5NO/c1-22-9-13-25(14-10-22)41-32(21-31(40-41)35(2,3)4)39-34(43)38-29-15-16-30(28-8-6-5-7-27(28)29)44-26-17-18-36-24(19-26)20-33(42)37-23-11-12-23;6-3-5-4-1-2-4/h5-10,13-19,21,23H,11-12,20H2,1-4H3,(H,37,42)(H2,38,39,43);4H,1-2H2
• InChIKey: RYJRMIBHIUSNDD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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-cyclopropylacetamide;isocyanatocyclopropane?

The IUPAC name of 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane (CID 160763577) is 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane.

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-cyclopropylacetamide;isocyanatocyclopropane?

The canonical SMILES for 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(CC(=O)NC4CC4)c3)c3ccccc23)cc1.O=C=NC1CC1.

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-cyclopropylacetamide;isocyanatocyclopropane?

The InChIKey is RYJRMIBHIUSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3.C4H5NO/c1-22-9-13-25(14-10-22)41-32(21-31(40-41)35(2,3)4)39-34(43)38-29-15-16-30(28-8-6-5-7-27(28)29)44-26-17-18-36-24(19-26)20-33(42)37-23-11-12-23;6-3-5-4-1-2-4/h5-10,13-19,21,23H,11-12,20H2,1-4H3,(H,37,42)(H2,38,39,43);4H,1-2H2.

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-cyclopropylacetamide;isocyanatocyclopropane?

2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-cyclopropylacetamide;isocyanatocyclopropane has a molecular weight of 671.80 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclopropylacetamide;isocyanatocyclopropane is sourced from PubChem (CID 160763577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).