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

C39H46N6O4 — CID 58416777

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

tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate (PubChem CID 58416777) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate
• PubChem CID: 58416777
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC(C)(C)Cc3ccnc(NC(=O)OC(C)(C)C)c3)c3ccccc23)cc1
• InChI: InChI=1S/C39H46N6O4/c1-25-14-16-27(17-15-25)45-34(23-32(44-45)37(2,3)4)43-35(46)41-30-18-19-31(29-13-11-10-12-28(29)30)48-39(8,9)24-26-20-21-40-33(22-26)42-36(47)49-38(5,6)7/h10-23H,24H2,1-9H3,(H,40,42,47)(H2,41,43,46)
• InChIKey: GQHQHMDAPNGECX-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate (CID 58416777) is tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC(C)(C)Cc3ccnc(NC(=O)OC(C)(C)C)c3)c3ccccc23)cc1.

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

The InChIKey is GQHQHMDAPNGECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-25-14-16-27(17-15-25)45-34(23-32(44-45)37(2,3)4)43-35(46)41-30-18-19-31(29-13-11-10-12-28(29)30)48-39(8,9)24-26-20-21-40-33(22-26)42-36(47)49-38(5,6)7/h10-23H,24H2,1-9H3,(H,40,42,47)(H2,41,43,46).

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

tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate has a molecular weight of 662.84 g/mol, XLogP of 9.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58416777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).