ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate

C18H17FN4O4 — CID 166070042

IUPACethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C18H17FN4O4/c1-4-27-18(24)13-9-21-15(12-6-5-11(8-20)7-14(12)19)17(23(25)26)16(13)22-10(2)3/h5-7,9-10H,4H2,1-3H3,(H,21,22)
InChIKeyVNSUEMBWROBYKA-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.66
Rot. Bonds6

About ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate

ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate (PubChem CID 166070042) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate
PubChem CID166070042
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Nameethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C18H17FN4O4/c1-4-27-18(24)13-9-21-15(12-6-5-11(8-20)7-14(12)19)17(23(25)26)16(13)22-10(2)3/h5-7,9-10H,4H2,1-3H3,(H,21,22)
InChIKeyVNSUEMBWROBYKA-UHFFFAOYSA-N
XLogP3.66
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Phenylethyl 2,6-dimethyl-5-nitro-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3-carboxylate
CID 10550248
Ethyl 6-(2-cyanophenyl)-4-(3-fluorophenethylamino)nicotinate
CID 59744986
Methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate
CID 122688377
Ethyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate
CID 141422865
Tert-butyl 3-fluoro-4-[(3-nitro-4-pyridinyl)amino]benzoate
CID 144826939
Ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 166070045
Methyl 6-(5-fluoro-2-methoxycarbonylphenyl)-5-nitropyridine-3-carboxylate
CID 176216229
Methyl 2-(3-nitro-2-pyridinyl)pyridine-3-carboxylate
CID 11207654
Ethyl 5-nitro-2-phenylnicotinate
CID 129797864
Ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
Ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 4808453
ethyl 5-nitro-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 6213774

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate (CID 166070042) is ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c([N+](=O)[O-])c1NC(C)C.
What is the InChIKey of ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate?
The InChIKey is VNSUEMBWROBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/c1-4-27-18(24)13-9-21-15(12-6-5-11(8-20)7-14(12)19)17(23(25)26)16(13)22-10(2)3/h5-7,9-10H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate?
ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-cyano-2-fluorophenyl)-5-nitro-4-(propan-2-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 166070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).