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

C17H19FN4O3 — CID 168548123

IUPACmethyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate
SMILESCOCCCNc1c(F)cccc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C17H19FN4O3/c1-24-8-4-7-21-15-12(18)5-3-6-13(15)22-10-11(9-19)14(20)16(22)17(23)25-2/h3,5-6,10,21H,4,7-8,20H2,1-2H3
InChIKeyKEPFOEGZLDWREG-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.31
Rot. Bonds7

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

methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate (PubChem CID 168548123) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate
PubChem CID168548123
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Namemethyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate
SMILESCOCCCNc1c(F)cccc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C17H19FN4O3/c1-24-8-4-7-21-15-12(18)5-3-6-13(15)22-10-11(9-19)14(20)16(22)17(23)25-2/h3,5-6,10,21H,4,7-8,20H2,1-2H3
InChIKeyKEPFOEGZLDWREG-UHFFFAOYSA-N
XLogP2.31
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
CID 168548436
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate (CID 168548123) is methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate is COCCCNc1c(F)cccc1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate?
The InChIKey is KEPFOEGZLDWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-24-8-4-7-21-15-12(18)5-3-6-13(15)22-10-11(9-19)14(20)16(22)17(23)25-2/h3,5-6,10,21H,4,7-8,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-fluoro-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 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-2-(3-methoxypropylamino)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).