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

C15H10F5N3O3 — CID 168548046

IUPACmethyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C15H10F5N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(26-14(16)17)2-3-9(10)15(18,19)20/h2-4,6,14H,22H2,1H3
InChIKeyWEFJNRBDKCLALJ-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.34
Rot. Bonds4

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

methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548046) has the molecular formula C15H10F5N3O3 and a molecular weight of 375.25 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168548046
Molecular FormulaC15H10F5N3O3
Molecular Weight375.25 g/mol
Exact Mass375.06
IUPAC Namemethyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C15H10F5N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(26-14(16)17)2-3-9(10)15(18,19)20/h2-4,6,14H,22H2,1H3
InChIKeyWEFJNRBDKCLALJ-UHFFFAOYSA-N
XLogP3.34
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
CID 168547865
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168548046) is methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(OC(F)F)ccc1C(F)(F)F.
What is the InChIKey of methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is WEFJNRBDKCLALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N3O3/c1-25-13(24)12-11(22)7(5-21)6-23(12)10-4-8(26-14(16)17)2-3-9(10)15(18,19)20/h2-4,6,14H,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 375.25 g/mol, XLogP of 3.34, 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-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).