4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide

C36H40N6O4 — CID 127031414

IUPAC4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C36H40N6O4/c1-24-10-12-26(13-11-24)42-33(23-32(41-42)36(2,3)4)40-35(44)39-29-14-15-31(28-9-7-6-8-27(28)29)46-20-17-25-16-18-37-30(22-25)34(43)38-19-21-45-5/h6-16,18,22-23H,17,19-21H2,1-5H3,(H,38,43)(H2,39,40,44)
InChIKeyLYCKQJNDNWHGJD-UHFFFAOYSA-N
MW620.75 g/mol
LogP6.67
Rot. Bonds11

About 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide

4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (PubChem CID 127031414) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
PubChem CID127031414
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C36H40N6O4/c1-24-10-12-26(13-11-24)42-33(23-32(41-42)36(2,3)4)40-35(44)39-29-14-15-31(28-9-7-6-8-27(28)29)46-20-17-25-16-18-37-30(22-25)34(43)38-19-21-45-5/h6-16,18,22-23H,17,19-21H2,1-5H3,(H,38,43)(H2,39,40,44)
InChIKeyLYCKQJNDNWHGJD-UHFFFAOYSA-N
XLogP6.67
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (CID 127031414) is 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide is COCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.
What is the InChIKey of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The InChIKey is LYCKQJNDNWHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-24-10-12-26(13-11-24)42-33(23-32(41-42)36(2,3)4)40-35(44)39-29-14-15-31(28-9-7-6-8-27(28)29)46-20-17-25-16-18-37-30(22-25)34(43)38-19-21-45-5/h6-16,18,22-23H,17,19-21H2,1-5H3,(H,38,43)(H2,39,40,44).
What are the key properties of 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 127031414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).