2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid

C15H10F3N3O5 — CID 168545984

IUPAC2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H10F3N3O5/c1-25-14(24)12-11(20)7(5-19)6-21(12)10-3-2-8(26-15(16,17)18)4-9(10)13(22)23/h2-4,6H,20H2,1H3,(H,22,23)
InChIKeyZJIACHOMGAAARC-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.31
Rot. Bonds4

About 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid

2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid (PubChem CID 168545984) has the molecular formula C15H10F3N3O5 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
PubChem CID168545984
Molecular FormulaC15H10F3N3O5
Molecular Weight369.26 g/mol
Exact Mass369.06
IUPAC Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H10F3N3O5/c1-25-14(24)12-11(20)7(5-19)6-21(12)10-3-2-8(26-15(16,17)18)4-9(10)13(22)23/h2-4,6H,20H2,1H3,(H,22,23)
InChIKeyZJIACHOMGAAARC-UHFFFAOYSA-N
XLogP2.31
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid (CID 168545984) is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid?
The InChIKey is ZJIACHOMGAAARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O5/c1-25-14(24)12-11(20)7(5-19)6-21(12)10-3-2-8(26-15(16,17)18)4-9(10)13(22)23/h2-4,6H,20H2,1H3,(H,22,23).
What are the key properties of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid?
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid has a molecular weight of 369.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 168545984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).