methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C14H9F3IN3O2 — CID 168549997

IUPACmethyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3IN3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-8(14(15,16)17)2-9(18)4-10/h2-4,6H,20H2,1H3
InChIKeyWQADZQDDOXYZPV-UHFFFAOYSA-N
MW435.14 g/mol
LogP3.34
Rot. Bonds2

About methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549997) has the molecular formula C14H9F3IN3O2 and a molecular weight of 435.14 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168549997
Molecular FormulaC14H9F3IN3O2
Molecular Weight435.14 g/mol
Exact Mass434.97
IUPAC Namemethyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3IN3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-8(14(15,16)17)2-9(18)4-10/h2-4,6H,20H2,1H3
InChIKeyWQADZQDDOXYZPV-UHFFFAOYSA-N
XLogP3.34
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549671
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168549997) is methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is WQADZQDDOXYZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3IN3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-8(14(15,16)17)2-9(18)4-10/h2-4,6H,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 435.14 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).