N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide

C35H38N6O4 — CID 45254575

IUPACN-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCOc2ccc(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(21-30(40-41)35(2,3)4)39-34(43)37-28-14-15-29(27-9-7-6-8-26(27)28)45-19-17-24-16-18-36-31(20-24)38-33(42)22-44-5/h6-16,18,20-21H,17,19,22H2,1-5H3,(H,36,38,42)(H2,37,39,43)
InChIKeyJXPFBRYPSJLQII-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.88
Rot. Bonds10

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

N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 45254575) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide
PubChem CID45254575
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC NameN-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(CCOc2ccc(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(21-30(40-41)35(2,3)4)39-34(43)37-28-14-15-29(27-9-7-6-8-26(27)28)45-19-17-24-16-18-36-31(20-24)38-33(42)22-44-5/h6-16,18,20-21H,17,19,22H2,1-5H3,(H,36,38,42)(H2,37,39,43)
InChIKeyJXPFBRYPSJLQII-UHFFFAOYSA-N
XLogP6.88
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 ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide (CID 45254575) is N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.
What is the InChIKey of N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide?
The InChIKey is JXPFBRYPSJLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-23-10-12-25(13-11-23)41-32(21-30(40-41)35(2,3)4)39-34(43)37-28-14-15-29(27-9-7-6-8-26(27)28)45-19-17-24-16-18-36-31(20-24)38-33(42)22-44-5/h6-16,18,20-21H,17,19,22H2,1-5H3,(H,36,38,42)(H2,37,39,43).
What are the key properties of N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide?
N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 606.73 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 45254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).