methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate

C14H11FN4O3 — CID 168547122

IUPACmethyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)cc(C(N)=O)c1
InChIInChI=1S/C14H11FN4O3/c1-22-14(21)12-11(17)8(5-16)6-19(12)10-3-7(13(18)20)2-9(15)4-10/h2-4,6H,17H2,1H3,(H2,18,20)
InChIKeyRKVGAARGGUBHMI-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.96
Rot. Bonds3

About methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168547122) has the molecular formula C14H11FN4O3 and a molecular weight of 302.27 g/mol. Its IUPAC name is methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168547122
Molecular FormulaC14H11FN4O3
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Namemethyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)cc(C(N)=O)c1
InChIInChI=1S/C14H11FN4O3/c1-22-14(21)12-11(17)8(5-16)6-19(12)10-3-7(13(18)20)2-9(15)4-10/h2-4,6H,17H2,1H3,(H2,18,20)
InChIKeyRKVGAARGGUBHMI-UHFFFAOYSA-N
XLogP0.96
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate (CID 168547122) is methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(F)cc(C(N)=O)c1.
What is the InChIKey of methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is RKVGAARGGUBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3/c1-22-14(21)12-11(17)8(5-16)6-19(12)10-3-7(13(18)20)2-9(15)4-10/h2-4,6H,17H2,1H3,(H2,18,20).
What are the key properties of methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 302.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).