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

C18H19FN4O2 — CID 166070045

IUPACethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c(N)c1NC(C)C
InChIInChI=1S/C18H19FN4O2/c1-4-25-18(24)13-9-22-16(15(21)17(13)23-10(2)3)12-6-5-11(8-20)7-14(12)19/h5-7,9-10H,4,21H2,1-3H3,(H,22,23)
InChIKeyONEGFMUSOMKGTK-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.34
Rot. Bonds5

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

ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate (PubChem CID 166070045) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate
PubChem CID166070045
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Nameethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c(N)c1NC(C)C
InChIInChI=1S/C18H19FN4O2/c1-4-25-18(24)13-9-22-16(15(21)17(13)23-10(2)3)12-6-5-11(8-20)7-14(12)19/h5-7,9-10H,4,21H2,1-3H3,(H,22,23)
InChIKeyONEGFMUSOMKGTK-UHFFFAOYSA-N
XLogP3.34
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate (CID 166070045) is ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(-c2ccc(C#N)cc2F)c(N)c1NC(C)C.
What is the InChIKey of ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate?
The InChIKey is ONEGFMUSOMKGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-4-25-18(24)13-9-22-16(15(21)17(13)23-10(2)3)12-6-5-11(8-20)7-14(12)19/h5-7,9-10H,4,21H2,1-3H3,(H,22,23).
What are the key properties of ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate?
ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-(4-cyano-2-fluorophenyl)-4-(propan-2-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 166070045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).