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

C35H38N6O4 — CID 127031107

IUPAC4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(21-31(40-41)35(2,3)4)39-34(43)38-28-14-15-30(27-9-7-6-8-26(27)28)45-22-24-16-17-36-29(20-24)33(42)37-18-19-44-5/h6-17,20-21H,18-19,22H2,1-5H3,(H,37,42)(H2,38,39,43)
InChIKeyRIXGUEXIIVCQKG-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.63
Rot. Bonds10

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

4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (PubChem CID 127031107) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
PubChem CID127031107
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(21-31(40-41)35(2,3)4)39-34(43)38-28-14-15-30(27-9-7-6-8-26(27)28)45-22-24-16-17-36-29(20-24)33(42)37-18-19-44-5/h6-17,20-21H,18-19,22H2,1-5H3,(H,37,42)(H2,38,39,43)
InChIKeyRIXGUEXIIVCQKG-UHFFFAOYSA-N
XLogP6.63
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide (CID 127031107) is 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide is COCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.
What is the InChIKey of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
The InChIKey is RIXGUEXIIVCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(21-31(40-41)35(2,3)4)39-34(43)38-28-14-15-30(27-9-7-6-8-26(27)28)45-22-24-16-17-36-29(20-24)33(42)37-18-19-44-5/h6-17,20-21H,18-19,22H2,1-5H3,(H,37,42)(H2,38,39,43).
What are the key properties of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide?
4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-N-(2-methoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 127031107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).