methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate

C19H20Cl2N4O3 — CID 168549752

IUPACmethyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C(=O)CNC(C)(C)C)cc1Cl
InChIInChI=1S/C19H20Cl2N4O3/c1-19(2,3)24-8-14(26)10-5-12(20)16(13(21)6-10)25-9-11(7-22)15(23)17(25)18(27)28-4/h5-6,9,24H,8,23H2,1-4H3
InChIKeyVEHQRGQQIVQPOR-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168549752) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168549752
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Namemethyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C(=O)CNC(C)(C)C)cc1Cl
InChIInChI=1S/C19H20Cl2N4O3/c1-19(2,3)24-8-14(26)10-5-12(20)16(13(21)6-10)25-9-11(7-22)15(23)17(25)18(27)28-4/h5-6,9,24H,8,23H2,1-4H3
InChIKeyVEHQRGQQIVQPOR-UHFFFAOYSA-N
XLogP3.60
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
CID 168545725
methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168546977
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate (CID 168549752) is methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(C(=O)CNC(C)(C)C)cc1Cl.
What is the InChIKey of methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is VEHQRGQQIVQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-19(2,3)24-8-14(26)10-5-12(20)16(13(21)6-10)25-9-11(7-22)15(23)17(25)18(27)28-4/h5-6,9,24H,8,23H2,1-4H3.
What are the key properties of methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 423.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).