N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C29H27N5O4 — CID 53257332

IUPACN-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NOC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C29H27N5O4/c35-26(29(37)33-38-22-13-7-14-22)25(19-20-9-3-1-4-10-20)31-28(36)23-15-8-17-30-27(23)34-18-16-24(32-34)21-11-5-2-6-12-21/h1-6,8-12,15-18,22,25H,7,13-14,19H2,(H,31,36)(H,33,37)
InChIKeyNRUWSCGKEDTRTH-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.44
Rot. Bonds10

About N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 53257332) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID53257332
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC NameN-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NOC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C29H27N5O4/c35-26(29(37)33-38-22-13-7-14-22)25(19-20-9-3-1-4-10-20)31-28(36)23-15-8-17-30-27(23)34-18-16-24(32-34)21-11-5-2-6-12-21/h1-6,8-12,15-18,22,25H,7,13-14,19H2,(H,31,36)(H,33,37)
InChIKeyNRUWSCGKEDTRTH-UHFFFAOYSA-N
XLogP3.44
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 53257332) is N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(NOC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is NRUWSCGKEDTRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c35-26(29(37)33-38-22-13-7-14-22)25(19-20-9-3-1-4-10-20)31-28(36)23-15-8-17-30-27(23)34-18-16-24(32-34)21-11-5-2-6-12-21/h1-6,8-12,15-18,22,25H,7,13-14,19H2,(H,31,36)(H,33,37).
What are the key properties of N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclobutyloxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 53257332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).