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

C25H28N6O3 — CID 71768848

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN1CCC(c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)CC1
InChIInChI=1S/C25H28N6O3/c1-30-13-9-18(10-14-30)20-11-15-31(29-20)24-19(8-5-12-27-24)25(34)28-21(22(32)23(26)33)16-17-6-3-2-4-7-17/h2-8,11-12,15,18,21H,9-10,13-14,16H2,1H3,(H2,26,33)(H,28,34)
InChIKeyJYQRHBUMDNLJNV-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.47
Rot. Bonds8

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 71768848) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID71768848
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCN1CCC(c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)CC1
InChIInChI=1S/C25H28N6O3/c1-30-13-9-18(10-14-30)20-11-15-31(29-20)24-19(8-5-12-27-24)25(34)28-21(22(32)23(26)33)16-17-6-3-2-4-7-17/h2-8,11-12,15,18,21H,9-10,13-14,16H2,1H3,(H2,26,33)(H,28,34)
InChIKeyJYQRHBUMDNLJNV-UHFFFAOYSA-N
XLogP1.47
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.47
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-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide (CID 71768848) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide is CN1CCC(c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)CC1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is JYQRHBUMDNLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-30-13-9-18(10-14-30)20-11-15-31(29-20)24-19(8-5-12-27-24)25(34)28-21(22(32)23(26)33)16-17-6-3-2-4-7-17/h2-8,11-12,15,18,21H,9-10,13-14,16H2,1H3,(H2,26,33)(H,28,34).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 1.47, 8 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-(1-methylpiperidin-4-yl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71768848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).