N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C32H27N5O4 — CID 66720072

IUPACN-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C32H27N5O4/c33-30(39)29(38)28(20-22-13-15-25(16-14-22)41-21-23-8-3-1-4-9-23)35-32(40)26-12-7-18-34-31(26)37-19-17-27(36-37)24-10-5-2-6-11-24/h1-19,28H,20-21H2,(H2,33,39)(H,35,40)
InChIKeyITNGHEGFPDAYID-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.91
Rot. Bonds11

About N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 66720072) has the molecular formula C32H27N5O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID66720072
Molecular FormulaC32H27N5O4
Molecular Weight545.60 g/mol
Exact Mass545.21
IUPAC NameN-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C32H27N5O4/c33-30(39)29(38)28(20-22-13-15-25(16-14-22)41-21-23-8-3-1-4-9-23)35-32(40)26-12-7-18-34-31(26)37-19-17-27(36-37)24-10-5-2-6-11-24/h1-19,28H,20-21H2,(H2,33,39)(H,35,40)
InChIKeyITNGHEGFPDAYID-UHFFFAOYSA-N
XLogP3.91
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 66720072) is N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is ITNGHEGFPDAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4/c33-30(39)29(38)28(20-22-13-15-25(16-14-22)41-21-23-8-3-1-4-9-23)35-32(40)26-12-7-18-34-31(26)37-19-17-27(36-37)24-10-5-2-6-11-24/h1-19,28H,20-21H2,(H2,33,39)(H,35,40).
What are the key properties of N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 66720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).