2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid

C19H12F4N2O7 — CID 52919687

IUPAC2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C1\COC(=O)c2c1ccc(OC(F)F)c2OC(F)F)Nc1ncccc1C(=O)O
InChIInChI=1S/C19H12F4N2O7/c20-18(21)31-11-4-3-9-8(7-30-17(29)13(9)14(11)32-19(22)23)6-12(26)25-15-10(16(27)28)2-1-5-24-15/h1-6,18-19H,7H2,(H,27,28)(H,24,25,26)/b8-6+
InChIKeyYUXJGKAQJRQWOB-SOFGYWHQSA-N
MW456.30 g/mol
LogP3.18
Rot. Bonds7

About 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid

2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 52919687) has the molecular formula C19H12F4N2O7 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid
PubChem CID52919687
Molecular FormulaC19H12F4N2O7
Molecular Weight456.30 g/mol
Exact Mass456.06
IUPAC Name2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(/C=C1\COC(=O)c2c1ccc(OC(F)F)c2OC(F)F)Nc1ncccc1C(=O)O
InChIInChI=1S/C19H12F4N2O7/c20-18(21)31-11-4-3-9-8(7-30-17(29)13(9)14(11)32-19(22)23)6-12(26)25-15-10(16(27)28)2-1-5-24-15/h1-6,18-19H,7H2,(H,27,28)(H,24,25,26)/b8-6+
InChIKeyYUXJGKAQJRQWOB-SOFGYWHQSA-N
XLogP3.18
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid (CID 52919687) is 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid is O=C(/C=C1\COC(=O)c2c1ccc(OC(F)F)c2OC(F)F)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is YUXJGKAQJRQWOB-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H12F4N2O7/c20-18(21)31-11-4-3-9-8(7-30-17(29)13(9)14(11)32-19(22)23)6-12(26)25-15-10(16(27)28)2-1-5-24-15/h1-6,18-19H,7H2,(H,27,28)(H,24,25,26)/b8-6+.
What are the key properties of 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid?
2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 456.30 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[7,8-bis(difluoromethoxy)-1-oxoisochromen-4-ylidene]acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 52919687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).