3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide

C35H38N6O3 — CID 91460694

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

3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide (PubChem CID 91460694) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide
• PubChem CID: 91460694
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide
• SMILES: CCN(CC)C(=O)c1ncccc1Oc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C35H38N6O3/c1-7-40(8-2)33(42)32-29(14-11-21-36-32)44-28-20-19-27(25-12-9-10-13-26(25)28)37-34(43)38-31-22-30(35(4,5)6)39-41(31)24-17-15-23(3)16-18-24/h9-22H,7-8H2,1-6H3,(H2,37,38,43)
• InChIKey: OXHTZMYUCWLNFR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide (CID 91460694) is 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide.

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

The canonical SMILES for 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide is CCN(CC)C(=O)c1ncccc1Oc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12.

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

The InChIKey is OXHTZMYUCWLNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-7-40(8-2)33(42)32-29(14-11-21-36-32)44-28-20-19-27(25-12-9-10-13-26(25)28)37-34(43)38-31-22-30(35(4,5)6)39-41(31)24-17-15-23(3)16-18-24/h9-22H,7-8H2,1-6H3,(H2,37,38,43).

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

3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide is sourced from PubChem (CID 91460694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).