4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile

C18H13ClN4O2 — CID 169410239

IUPAC4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(C(=O)c2c(N)c(C#N)cn2-c2cccnc2Cl)cc1
InChIInChI=1S/C18H13ClN4O2/c1-25-13-6-4-11(5-7-13)17(24)16-15(21)12(9-20)10-23(16)14-3-2-8-22-18(14)19/h2-8,10H,21H2,1H3
InChIKeyVUSPEZKLJJIQHM-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.22
Rot. Bonds4

About 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile

4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile (PubChem CID 169410239) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile
PubChem CID169410239
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(C(=O)c2c(N)c(C#N)cn2-c2cccnc2Cl)cc1
InChIInChI=1S/C18H13ClN4O2/c1-25-13-6-4-11(5-7-13)17(24)16-15(21)12(9-20)10-23(16)14-3-2-8-22-18(14)19/h2-8,10H,21H2,1H3
InChIKeyVUSPEZKLJJIQHM-UHFFFAOYSA-N
XLogP3.22
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
CID 168549161
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate
CID 168546272
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
CID 168547980
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548043
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile?
The IUPAC name of 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile (CID 169410239) is 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile is COc1ccc(C(=O)c2c(N)c(C#N)cn2-c2cccnc2Cl)cc1.
What is the InChIKey of 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile?
The InChIKey is VUSPEZKLJJIQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-25-13-6-4-11(5-7-13)17(24)16-15(21)12(9-20)10-23(16)14-3-2-8-22-18(14)19/h2-8,10H,21H2,1H3.
What are the key properties of 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile?
4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile has a molecular weight of 352.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-3-pyridinyl)-5-(4-methoxybenzoyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 169410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).