6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide

C18H15BrN4O2 — CID 167595140

IUPAC6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide
SMILESCOC1=NCc2ccc(NC(=O)c3nc(Br)c(C#N)c(C)c3C)cc21
InChIInChI=1S/C18H15BrN4O2/c1-9-10(2)15(23-16(19)14(9)7-20)17(24)22-12-5-4-11-8-21-18(25-3)13(11)6-12/h4-6H,8H2,1-3H3,(H,22,24)
InChIKeyIYSJBZRXELITLS-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.49
Rot. Bonds2

About 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide

6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide (PubChem CID 167595140) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide
PubChem CID167595140
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide
SMILESCOC1=NCc2ccc(NC(=O)c3nc(Br)c(C#N)c(C)c3C)cc21
InChIInChI=1S/C18H15BrN4O2/c1-9-10(2)15(23-16(19)14(9)7-20)17(24)22-12-5-4-11-8-21-18(25-3)13(11)6-12/h4-6H,8H2,1-3H3,(H,22,24)
InChIKeyIYSJBZRXELITLS-UHFFFAOYSA-N
XLogP3.49
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-cyano-3-methyl-N-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 167691136
5-cyano-N-[3-(3-methoxyphenyl)-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167662281
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-1H-isoindol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 167611840
5-cyano-3,4-dimethyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-isoindol-5-yl]pyridine-2-carboxamide
CID 167683172
methyl 2-amino-5-[(6-chloro-5-cyano-3,4-dimethylpyridine-2-carbonyl)amino]benzenecarboximidate
CID 155482359
5-cyano-N-[3-(3-cyanophenyl)-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167578708
N-(3-bromo-1H-isoindol-5-yl)acetamide
CID 164986479
N-[3-(5-chlorothiophen-2-yl)-1H-isoindol-5-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 167641552
5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide
CID 167627369
5-cyano-3-methyl-N-[3-(3-piperidin-1-ylpropyl)-1H-isoindol-5-yl]pyridine-2-carboxamide
CID 167555487
3-cyano-N-[3-(furan-3-yl)-1H-isoindol-5-yl]-4-methyl-1H-pyrazole-5-carboxamide
CID 167537423
5-cyano-N-[3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167549456

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide?
The IUPAC name of 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide (CID 167595140) is 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide?
The canonical SMILES for 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide is COC1=NCc2ccc(NC(=O)c3nc(Br)c(C#N)c(C)c3C)cc21.
What is the InChIKey of 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide?
The InChIKey is IYSJBZRXELITLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-9-10(2)15(23-16(19)14(9)7-20)17(24)22-12-5-4-11-8-21-18(25-3)13(11)6-12/h4-6H,8H2,1-3H3,(H,22,24).
What are the key properties of 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide?
6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide has a molecular weight of 399.25 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-cyano-N-(3-methoxy-1H-isoindol-5-yl)-3,4-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 167595140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).