diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate

C22H26FN3O5 — CID 70432703

IUPACdiethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-c2cccnc2)c1N(C)CCO)C(=O)OCC
InChIInChI=1S/C22H26FN3O5/c1-4-30-21(28)16(22(29)31-5-2)14-25-18-9-8-17(23)19(15-7-6-10-24-13-15)20(18)26(3)11-12-27/h6-10,13-14,25,27H,4-5,11-12H2,1-3H3
InChIKeyNFZLKYUZSKCWJU-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.74
Rot. Bonds10

About diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate

diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate (PubChem CID 70432703) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate
PubChem CID70432703
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Namediethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(-c2cccnc2)c1N(C)CCO)C(=O)OCC
InChIInChI=1S/C22H26FN3O5/c1-4-30-21(28)16(22(29)31-5-2)14-25-18-9-8-17(23)19(15-7-6-10-24-13-15)20(18)26(3)11-12-27/h6-10,13-14,25,27H,4-5,11-12H2,1-3H3
InChIKeyNFZLKYUZSKCWJU-UHFFFAOYSA-N
XLogP2.74
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-{[5-methyl-2-(1H-pyrrol-1-yl)anilino]methylidene}malonate
CID 2797000
Diethyl (((3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl)amino)methylene)propanedioate
CID 128574
1,3-Diethyl 2-{[(quinolin-8-yl)amino]methylidene}propanedioate
CID 336092
Diethyl (((3-(2,6-dimethyl-4-pyridyl)phenyl)amino)methylene)malonate
CID 3016151
Diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
CID 2797064
Diethyl (((3-(4-pyridyl)phenyl)amino)methylene)malonate
CID 3016146
diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-4-ylanilino)methylidene]propanedioate
CID 13773012
1,3-Diethyl 2-[[[2,4-difluoro-3-(3-pyridinyl)phenyl]ethylamino]methylene]propanedioate
CID 13773029
2-(6-amino-3-fluoro-N-methyl-2-pyridin-3-ylanilino)ethanol
CID 13773043
diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate
CID 14419438
Diethyl 2-[(5-fluoro-4-methyl-6-pyridin-3-yl-2,3-dihydroquinoxalin-1-yl)methylidene]propanedioate
CID 53903627
diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate
CID 54124440

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate (CID 70432703) is diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(-c2cccnc2)c1N(C)CCO)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate?
The InChIKey is NFZLKYUZSKCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-4-30-21(28)16(22(29)31-5-2)14-25-18-9-8-17(23)19(15-7-6-10-24-13-15)20(18)26(3)11-12-27/h6-10,13-14,25,27H,4-5,11-12H2,1-3H3.
What are the key properties of diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate?
diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate has a molecular weight of 431.46 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-fluoro-2-[2-hydroxyethyl(methyl)amino]-3-pyridin-3-ylanilino]methylidene]propanedioate is sourced from PubChem (CID 70432703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).