2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid

C15H12F2N4O3 — CID 6125184

IUPAC2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
SMILESC/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
InChIInChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+
InChIKeyIRJQWZWMQCVOLA-DNTJNYDQSA-N
MW334.28 g/mol
LogP2.60
Rot. Bonds4

About 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid

2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid (PubChem CID 6125184) has the molecular formula C15H12F2N4O3 and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
PubChem CID6125184
Molecular FormulaC15H12F2N4O3
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Name2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
SMILESC/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
InChIInChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+
InChIKeyIRJQWZWMQCVOLA-DNTJNYDQSA-N
XLogP2.60
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid (CID 6125184) is 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid is C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid?
The InChIKey is IRJQWZWMQCVOLA-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+.
What are the key properties of 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid?
2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid has a molecular weight of 334.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6125184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).