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

C33H26N6O4 — CID 53311694

IUPACN-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2o1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41)
InChIKeyVUAQDUSCRRQJIZ-UHFFFAOYSA-N
MW570.61 g/mol
LogP4.30
Rot. Bonds10

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

N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 53311694) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID53311694
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC NameN-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESO=C(NCc1nc2ccccc2o1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41)
InChIKeyVUAQDUSCRRQJIZ-UHFFFAOYSA-N
XLogP4.30
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 53311694) is N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(NCc1nc2ccccc2o1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is VUAQDUSCRRQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O4/c40-30(33(42)35-21-29-36-26-15-7-8-16-28(26)43-29)27(20-22-10-3-1-4-11-22)37-32(41)24-14-9-18-34-31(24)39-19-17-25(38-39)23-12-5-2-6-13-23/h1-19,27H,20-21H2,(H,35,42)(H,37,41).
What are the key properties of N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 53311694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).