methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate

C16H15ClN4O4 — CID 168546600

IUPACmethyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOCC(=O)Nc1ccc(Cl)c(-n2cc(C#N)c(N)c2C(=O)OC)c1
InChIInChI=1S/C16H15ClN4O4/c1-24-8-13(22)20-10-3-4-11(17)12(5-10)21-7-9(6-18)14(19)15(21)16(23)25-2/h3-5,7H,8,19H2,1-2H3,(H,20,22)
InChIKeyBYHADKGYZWTKSW-UHFFFAOYSA-N
MW362.77 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546600) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546600
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Namemethyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOCC(=O)Nc1ccc(Cl)c(-n2cc(C#N)c(N)c2C(=O)OC)c1
InChIInChI=1S/C16H15ClN4O4/c1-24-8-13(22)20-10-3-4-11(17)12(5-10)21-7-9(6-18)14(19)15(21)16(23)25-2/h3-5,7H,8,19H2,1-2H3,(H,20,22)
InChIKeyBYHADKGYZWTKSW-UHFFFAOYSA-N
XLogP1.96
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548965
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168546600) is methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate is COCC(=O)Nc1ccc(Cl)c(-n2cc(C#N)c(N)c2C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is BYHADKGYZWTKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-24-8-13(22)20-10-3-4-11(17)12(5-10)21-7-9(6-18)14(19)15(21)16(23)25-2/h3-5,7H,8,19H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 1.96, 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-[2-chloro-5-[(2-methoxyacetyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).