2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide

C26H23FN4O4S — CID 142656084

IUPAC2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide
SMILESCC1=C(c2nccc(-c3ccc(-c4cc(F)ccc4S(C)(=O)=O)cc3)c2C(N)=O)C=CC(=NO)C1N
InChIInChI=1S/C26H23FN4O4S/c1-14-18(8-9-21(31-33)24(14)28)25-23(26(29)32)19(11-12-30-25)15-3-5-16(6-4-15)20-13-17(27)7-10-22(20)36(2,34)35/h3-13,24,33H,28H2,1-2H3,(H2,29,32)
InChIKeyPZEASTYNSPOTSE-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide

2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide (PubChem CID 142656084) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide
PubChem CID142656084
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide
SMILESCC1=C(c2nccc(-c3ccc(-c4cc(F)ccc4S(C)(=O)=O)cc3)c2C(N)=O)C=CC(=NO)C1N
InChIInChI=1S/C26H23FN4O4S/c1-14-18(8-9-21(31-33)24(14)28)25-23(26(29)32)19(11-12-30-25)15-3-5-16(6-4-15)20-13-17(27)7-10-22(20)36(2,34)35/h3-13,24,33H,28H2,1-2H3,(H2,29,32)
InChIKeyPZEASTYNSPOTSE-UHFFFAOYSA-N
XLogP3.56
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide (CID 142656084) is 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide is CC1=C(c2nccc(-c3ccc(-c4cc(F)ccc4S(C)(=O)=O)cc3)c2C(N)=O)C=CC(=NO)C1N.
What is the InChIKey of 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PZEASTYNSPOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-14-18(8-9-21(31-33)24(14)28)25-23(26(29)32)19(11-12-30-25)15-3-5-16(6-4-15)20-13-17(27)7-10-22(20)36(2,34)35/h3-13,24,33H,28H2,1-2H3,(H2,29,32).
What are the key properties of 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide?
2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-hydroxyimino-2-methylcyclohexa-1,5-dien-1-yl)-4-[4-(5-fluoro-2-methylsulfonylphenyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).