methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate

C18H18FN3O3 — CID 168548303

IUPACmethyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCCC2)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-24-18(23)17-16(21)11(9-20)10-22(17)12-6-7-15(14(19)8-12)25-13-4-2-3-5-13/h6-8,10,13H,2-5,21H2,1H3
InChIKeyBIAIJMJKWBLHEU-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.18
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate (PubChem CID 168548303) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
PubChem CID168548303
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Namemethyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCCC2)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-24-18(23)17-16(21)11(9-20)10-22(17)12-6-7-15(14(19)8-12)25-13-4-2-3-5-13/h6-8,10,13H,2-5,21H2,1H3
InChIKeyBIAIJMJKWBLHEU-UHFFFAOYSA-N
XLogP3.18
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549329

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate (CID 168548303) is methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCCC2)c(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate?
The InChIKey is BIAIJMJKWBLHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-24-18(23)17-16(21)11(9-20)10-22(17)12-6-7-15(14(19)8-12)25-13-4-2-3-5-13/h6-8,10,13H,2-5,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.18, 4 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-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).