methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate

C18H20N4O4S — CID 168546191

IUPACmethyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N4O4S/c1-26-18(23)17-16(20)14(10-19)11-22(17)15-6-4-13(5-7-15)12-27(24,25)21-8-2-3-9-21/h4-7,11H,2-3,8-9,12,20H2,1H3
InChIKeyCGBAARMUSUVQDR-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.64
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546191) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168546191
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N4O4S/c1-26-18(23)17-16(20)14(10-19)11-22(17)15-6-4-13(5-7-15)12-27(24,25)21-8-2-3-9-21/h4-7,11H,2-3,8-9,12,20H2,1H3
InChIKeyCGBAARMUSUVQDR-UHFFFAOYSA-N
XLogP1.64
TPSA118.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(cyclopentylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548649
methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168546667
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate (CID 168546191) is methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(CS(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is CGBAARMUSUVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-26-18(23)17-16(20)14(10-19)11-22(17)15-6-4-13(5-7-15)12-27(24,25)21-8-2-3-9-21/h4-7,11H,2-3,8-9,12,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).