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

C32H27N5O4 — CID 66720111

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C32H27N5O4/c33-30(39)29(38)28(19-22-9-3-1-4-10-22)35-32(40)26-15-8-17-34-31(26)37-18-16-27(36-37)24-13-7-14-25(20-24)41-21-23-11-5-2-6-12-23/h1-18,20,28H,19,21H2,(H2,33,39)(H,35,40)
InChIKeyFDZFFKDGZIBAAD-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.91
Rot. Bonds11

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720111) 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-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID66720111
Molecular FormulaC32H27N5O4
Molecular Weight545.60 g/mol
Exact Mass545.21
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C32H27N5O4/c33-30(39)29(38)28(19-22-9-3-1-4-10-22)35-32(40)26-15-8-17-34-31(26)37-18-16-27(36-37)24-13-7-14-25(20-24)41-21-23-11-5-2-6-12-23/h1-18,20,28H,19,21H2,(H2,33,39)(H,35,40)
InChIKeyFDZFFKDGZIBAAD-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-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 66720111) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is FDZFFKDGZIBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4/c33-30(39)29(38)28(19-22-9-3-1-4-10-22)35-32(40)26-15-8-17-34-31(26)37-18-16-27(36-37)24-13-7-14-25(20-24)41-21-23-11-5-2-6-12-23/h1-18,20,28H,19,21H2,(H2,33,39)(H,35,40).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-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-phenylbutan-2-yl)-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).