methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate

C20H15FN4O3 — CID 168546015

IUPACmethyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FN4O3/c1-28-20(27)18-17(23)13(10-22)11-25(18)16-8-2-12(3-9-16)19(26)24-15-6-4-14(21)5-7-15/h2-9,11H,23H2,1H3,(H,24,26)
InChIKeyBHQNPHKXCIRDPH-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.11
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168546015) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168546015
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H15FN4O3/c1-28-20(27)18-17(23)13(10-22)11-25(18)16-8-2-12(3-9-16)19(26)24-15-6-4-14(21)5-7-15/h2-9,11H,23H2,1H3,(H,24,26)
InChIKeyBHQNPHKXCIRDPH-UHFFFAOYSA-N
XLogP3.11
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate
CID 168549385
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 1-[4-(2-adamantylcarbamoyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550327
methyl 3-amino-4-cyano-1-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548650

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (CID 168546015) is methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is BHQNPHKXCIRDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-28-20(27)18-17(23)13(10-22)11-25(18)16-8-2-12(3-9-16)19(26)24-15-6-4-14(21)5-7-15/h2-9,11H,23H2,1H3,(H,24,26).
What are the key properties of methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).