methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate

C16H16FN3O4 — CID 168548305

IUPACmethyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1F
InChIInChI=1S/C16H16FN3O4/c1-22-5-6-24-13-4-3-11(7-12(13)17)20-9-10(8-18)14(19)15(20)16(21)23-2/h3-4,7,9H,5-6,19H2,1-2H3
InChIKeyIEEZNURIRMXXQA-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.88
Rot. Bonds6

About methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168548305) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168548305
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Namemethyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1F
InChIInChI=1S/C16H16FN3O4/c1-22-5-6-24-13-4-3-11(7-12(13)17)20-9-10(8-18)14(19)15(20)16(21)23-2/h3-4,7,9H,5-6,19H2,1-2H3
InChIKeyIEEZNURIRMXXQA-UHFFFAOYSA-N
XLogP1.88
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549329
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168546827
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate (CID 168548305) is methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate is COCCOc1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is IEEZNURIRMXXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-22-5-6-24-13-4-3-11(7-12(13)17)20-9-10(8-18)14(19)15(20)16(21)23-2/h3-4,7,9H,5-6,19H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 333.32 g/mol, XLogP of 1.88, 6 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-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).