N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C52H48N10O6 — CID 87328535

IUPACN-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.CNC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C26H25N5O3.C26H23N5O3/c2*1-27-26(34)23(32)22(17-18-9-4-2-5-10-18)29-25(33)20-13-8-15-28-24(20)31-16-14-21(30-31)19-11-6-3-7-12-19/h2-16,22-23,32H,17H2,1H3,(H,27,34)(H,29,33);2-16,22H,17H2,1H3,(H,27,34)(H,29,33)
InChIKeyUIRQMZSIJMKPKC-UHFFFAOYSA-N
MW909.02 g/mol
LogP4.97
Rot. Bonds16

About N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 87328535) has the molecular formula C52H48N10O6 and a molecular weight of 909.02 g/mol. Its IUPAC name is N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID87328535
Molecular FormulaC52H48N10O6
Molecular Weight909.02 g/mol
Exact Mass908.38
IUPAC NameN-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.CNC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C26H25N5O3.C26H23N5O3/c2*1-27-26(34)23(32)22(17-18-9-4-2-5-10-18)29-25(33)20-13-8-15-28-24(20)31-16-14-21(30-31)19-11-6-3-7-12-19/h2-16,22-23,32H,17H2,1H3,(H,27,34)(H,29,33);2-16,22H,17H2,1H3,(H,27,34)(H,29,33)
InChIKeyUIRQMZSIJMKPKC-UHFFFAOYSA-N
XLogP4.97
TPSA215.12 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 87328535) is N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.CNC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is UIRQMZSIJMKPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C26H23N5O3/c2*1-27-26(34)23(32)22(17-18-9-4-2-5-10-18)29-25(33)20-13-8-15-28-24(20)31-16-14-21(30-31)19-11-6-3-7-12-19/h2-16,22-23,32H,17H2,1H3,(H,27,34)(H,29,33);2-16,22H,17H2,1H3,(H,27,34)(H,29,33).
What are the key properties of N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 909.02 g/mol, XLogP of 4.97, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide;N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 87328535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).