methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate

C20H11F6N3O3 — CID 168549781

IUPACmethyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)c1
InChIInChI=1S/C20H11F6N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)11-2-3-15(12(21)6-11)32-18-13(22)4-10(5-14(18)23)20(24,25)26/h2-6,8H,28H2,1H3
InChIKeyPWWICHLKWQMSSQ-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.95
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate (PubChem CID 168549781) has the molecular formula C20H11F6N3O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
PubChem CID168549781
Molecular FormulaC20H11F6N3O3
Molecular Weight455.31 g/mol
Exact Mass455.07
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)c1
InChIInChI=1S/C20H11F6N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)11-2-3-15(12(21)6-11)32-18-13(22)4-10(5-14(18)23)20(24,25)26/h2-6,8H,28H2,1H3
InChIKeyPWWICHLKWQMSSQ-UHFFFAOYSA-N
XLogP4.95
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549976
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
CID 168550215
methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549329
methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate (CID 168549781) is methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
The InChIKey is PWWICHLKWQMSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O3/c1-31-19(30)17-16(28)9(7-27)8-29(17)11-2-3-15(12(21)6-11)32-18-13(22)4-10(5-14(18)23)20(24,25)26/h2-6,8H,28H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 4.95, 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-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).