methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate

C18H19FN4O2 — CID 168548314

IUPACmethyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-25-18(24)17-16(21)12(10-20)11-23(17)13-5-6-15(14(19)9-13)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,21H2,1H3
InChIKeyUPZQPDURPDQRNI-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168548314) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
PubChem CID168548314
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Namemethyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-25-18(24)17-16(21)12(10-20)11-23(17)13-5-6-15(14(19)9-13)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,21H2,1H3
InChIKeyUPZQPDURPDQRNI-UHFFFAOYSA-N
XLogP2.85
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(2-fluoro-4-sulfanylphenyl)pyrrole-2-carboxylate
CID 168548420
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate (CID 168548314) is methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is UPZQPDURPDQRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-25-18(24)17-16(21)12(10-20)11-23(17)13-5-6-15(14(19)9-13)22-7-3-2-4-8-22/h5-6,9,11H,2-4,7-8,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).