methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate

C17H17FN4O3 — CID 168548436

IUPACmethyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1N1CCOCC1
InChIInChI=1S/C17H17FN4O3/c1-24-17(23)16-14(20)11(9-19)10-22(16)15-12(18)3-2-4-13(15)21-5-7-25-8-6-21/h2-4,10H,5-8,20H2,1H3
InChIKeyPBUCKHRHTOGNHH-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.69
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168548436) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
PubChem CID168548436
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Namemethyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1N1CCOCC1
InChIInChI=1S/C17H17FN4O3/c1-24-17(23)16-14(20)11(9-19)10-22(16)15-12(18)3-2-4-13(15)21-5-7-25-8-6-21/h2-4,10H,5-8,20H2,1H3
InChIKeyPBUCKHRHTOGNHH-UHFFFAOYSA-N
XLogP1.69
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate
CID 168548123
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate (CID 168548436) is methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1N1CCOCC1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is PBUCKHRHTOGNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-24-17(23)16-14(20)11(9-19)10-22(16)15-12(18)3-2-4-13(15)21-5-7-25-8-6-21/h2-4,10H,5-8,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).