methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate

C19H12ClF2N3O3 — CID 168547089

IUPACmethyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-27-19(26)18-17(24)10(8-23)9-25(18)11-5-6-14(13(21)7-11)28-15-4-2-3-12(20)16(15)22/h2-7,9H,24H2,1H3
InChIKeyWVRSDRGRSXIAFI-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.44
Rot. Bonds4

About methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547089) has the molecular formula C19H12ClF2N3O3 and a molecular weight of 403.77 g/mol. Its IUPAC name is methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547089
Molecular FormulaC19H12ClF2N3O3
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC Namemethyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-27-19(26)18-17(24)10(8-23)9-25(18)11-5-6-14(13(21)7-11)28-15-4-2-3-12(20)16(15)22/h2-7,9H,24H2,1H3
InChIKeyWVRSDRGRSXIAFI-UHFFFAOYSA-N
XLogP4.44
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547936
methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548317
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-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate (CID 168547089) is methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is WVRSDRGRSXIAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3/c1-27-19(26)18-17(24)10(8-23)9-25(18)11-5-6-14(13(21)7-11)28-15-4-2-3-12(20)16(15)22/h2-7,9H,24H2,1H3.
What are the key properties of methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 403.77 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).