6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

C26H26F2N4O3 — CID 145290650

IUPAC6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H26F2N4O3/c1-16(29)23-21(17-6-8-20(9-7-17)32-10-12-35-13-11-32)15-22(25(33)34)31-24(23)30-19-5-3-4-18(14-19)26(2,27)28/h3-9,14-15,29H,10-13H2,1-2H3,(H,30,31)(H,33,34)/b29-16+
InChIKeyZYKXNASVSVONOF-MUFRIFMGSA-N
MW480.52 g/mol
LogP5.53
Rot. Bonds7

About 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 145290650) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID145290650
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H26F2N4O3/c1-16(29)23-21(17-6-8-20(9-7-17)32-10-12-35-13-11-32)15-22(25(33)34)31-24(23)30-19-5-3-4-18(14-19)26(2,27)28/h3-9,14-15,29H,10-13H2,1-2H3,(H,30,31)(H,33,34)/b29-16+
InChIKeyZYKXNASVSVONOF-MUFRIFMGSA-N
XLogP5.53
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)pyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 86297890
4-(hydroxymethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86298091
US10513493, Example 20
CID 118301993
US10167279, Example 300
CID 134609345
US10167279, Example 304
CID 134609501
US10167279, Example 303
CID 134609429
US10513493, Example 24
CID 118301996
US10513493, Example 26
CID 118302022
Methyl 1-[3-(trifluoromethyl)anilino]isoquinoline-3-carboxylate
CID 53321804
ethyl 6-(4-fluoroanilino)-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652751
2-(2-Benzoyloxyethylamino)-3-cyano-6-phenyl-4-trifluoromethylpyridine
CID 15890328
Ethyl 6-anilino-5-phenylpyridine-2-carboxylate
CID 14003684

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 145290650) is 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(\C)c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is ZYKXNASVSVONOF-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-16(29)23-21(17-6-8-20(9-7-17)32-10-12-35-13-11-32)15-22(25(33)34)31-24(23)30-19-5-3-4-18(14-19)26(2,27)28/h3-9,14-15,29H,10-13H2,1-2H3,(H,30,31)(H,33,34)/b29-16+.
What are the key properties of 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,1-difluoroethyl)anilino]-5-ethanimidoyl-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).