methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate

C20H14Cl2N4O3 — CID 168547944

IUPACmethyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2N4O3/c1-29-20(28)18-16(24)11(9-23)10-26(18)15-8-3-2-5-12(15)19(27)25-17-13(21)6-4-7-14(17)22/h2-8,10H,24H2,1H3,(H,25,27)
InChIKeyNMQZHZWVKGFAOC-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.28
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168547944) has the molecular formula C20H14Cl2N4O3 and a molecular weight of 429.26 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168547944
Molecular FormulaC20H14Cl2N4O3
Molecular Weight429.26 g/mol
Exact Mass428.04
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2N4O3/c1-29-20(28)18-16(24)11(9-23)10-26(18)15-8-3-2-5-12(15)19(27)25-17-13(21)6-4-7-14(17)22/h2-8,10H,24H2,1H3,(H,25,27)
InChIKeyNMQZHZWVKGFAOC-UHFFFAOYSA-N
XLogP4.28
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-[(6-methyl-2-pyridinyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549366
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate (CID 168547944) is methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is NMQZHZWVKGFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3/c1-29-20(28)18-16(24)11(9-23)10-26(18)15-8-3-2-5-12(15)19(27)25-17-13(21)6-4-7-14(17)22/h2-8,10H,24H2,1H3,(H,25,27).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 429.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).