5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide

C17H14BrFN4O4 — CID 100659239

IUPAC5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccccc2F)C1=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C17H14BrFN4O4/c18-11-9-20-15(23(26)27)8-10(11)16(24)21-13-5-3-7-22(17(13)25)14-6-2-1-4-12(14)19/h1-2,4,6,8-9,13H,3,5,7H2,(H,21,24)/t13-/m0/s1
InChIKeyVBWUILRVYLJNEX-ZDUSSCGKSA-N
MW437.23 g/mol
LogP2.82
Rot. Bonds4

About 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide

5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide (PubChem CID 100659239) has the molecular formula C17H14BrFN4O4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide
PubChem CID100659239
Molecular FormulaC17H14BrFN4O4
Molecular Weight437.23 g/mol
Exact Mass436.02
IUPAC Name5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccccc2F)C1=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C17H14BrFN4O4/c18-11-9-20-15(23(26)27)8-10(11)16(24)21-13-5-3-7-22(17(13)25)14-6-2-1-4-12(14)19/h1-2,4,6,8-9,13H,3,5,7H2,(H,21,24)/t13-/m0/s1
InChIKeyVBWUILRVYLJNEX-ZDUSSCGKSA-N
XLogP2.82
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_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 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide?
The IUPAC name of 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide (CID 100659239) is 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide is O=C(N[C@H]1CCCN(c2ccccc2F)C1=O)c1cc([N+](=O)[O-])ncc1Br.
What is the InChIKey of 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide?
The InChIKey is VBWUILRVYLJNEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14BrFN4O4/c18-11-9-20-15(23(26)27)8-10(11)16(24)21-13-5-3-7-22(17(13)25)14-6-2-1-4-12(14)19/h1-2,4,6,8-9,13H,3,5,7H2,(H,21,24)/t13-/m0/s1.
What are the key properties of 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide?
5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide has a molecular weight of 437.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-2-nitropyridine-4-carboxamide is sourced from PubChem (CID 100659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).