methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate

C15H15FN4O2 — CID 168549618

IUPACmethyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
SMILESCCNc1ccc(F)cc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C15H15FN4O2/c1-3-19-11-5-4-10(16)6-12(11)20-8-9(7-17)13(18)14(20)15(21)22-2/h4-6,8,19H,3,18H2,1-2H3
InChIKeyCIJNZEBOFXNHFC-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate (PubChem CID 168549618) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
PubChem CID168549618
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate
SMILESCCNc1ccc(F)cc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C15H15FN4O2/c1-3-19-11-5-4-10(16)6-12(11)20-8-9(7-17)13(18)14(20)15(21)22-2/h4-6,8,19H,3,18H2,1-2H3
InChIKeyCIJNZEBOFXNHFC-UHFFFAOYSA-N
XLogP2.29
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate (CID 168549618) is methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate is CCNc1ccc(F)cc1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate?
The InChIKey is CIJNZEBOFXNHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-3-19-11-5-4-10(16)6-12(11)20-8-9(7-17)13(18)14(20)15(21)22-2/h4-6,8,19H,3,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(ethylamino)-5-fluorophenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).