2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid

C23H21ClN4O5 — CID 171330678

IUPAC2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid
SMILESCOc1ccc(-c2nc(N)c(C#N)c(-c3ccc(OCC(N)=O)c(Cl)c3)c2C)cc1.O=CO
InChIInChI=1S/C22H19ClN4O3.CH2O2/c1-12-20(14-5-8-18(17(23)9-14)30-11-19(25)28)16(10-24)22(26)27-21(12)13-3-6-15(29-2)7-4-13;2-1-3/h3-9H,11H2,1-2H3,(H2,25,28)(H2,26,27);1H,(H,2,3)
InChIKeySHFWVANMBQJLLT-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid

2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid (PubChem CID 171330678) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid.

Molecular Properties

Compound Name2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid
PubChem CID171330678
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC Name2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid
SMILESCOc1ccc(-c2nc(N)c(C#N)c(-c3ccc(OCC(N)=O)c(Cl)c3)c2C)cc1.O=CO
InChIInChI=1S/C22H19ClN4O3.CH2O2/c1-12-20(14-5-8-18(17(23)9-14)30-11-19(25)28)16(10-24)22(26)27-21(12)13-3-6-15(29-2)7-4-13;2-1-3/h3-9H,11H2,1-2H3,(H2,25,28)(H2,26,27);1H,(H,2,3)
InChIKeySHFWVANMBQJLLT-UHFFFAOYSA-N
XLogP3.40
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3308725
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetamide
CID 168586865
2-amino-6-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3322466
2-[2-[6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-pyridinyl]phenoxy]acetamide;formic acid
CID 171339557
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395
2-[4-(5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-2-methoxyphenoxy]acetamide
CID 56758946
2-amino-6-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)-5-methylpyridine-3-carbonitrile
CID 3346636
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
2-amino-5-methyl-6-(4-methylphenyl)-4-(3-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 5179024
2-amino-6-(4-chlorophenyl)-5-methyl-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3313314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid?
The IUPAC name of 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid (CID 171330678) is 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid.
What is the SMILES notation for 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid?
The canonical SMILES for 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid is COc1ccc(-c2nc(N)c(C#N)c(-c3ccc(OCC(N)=O)c(Cl)c3)c2C)cc1.O=CO.
What is the InChIKey of 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid?
The InChIKey is SHFWVANMBQJLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3.CH2O2/c1-12-20(14-5-8-18(17(23)9-14)30-11-19(25)28)16(10-24)22(26)27-21(12)13-3-6-15(29-2)7-4-13;2-1-3/h3-9H,11H2,1-2H3,(H2,25,28)(H2,26,27);1H,(H,2,3).
What are the key properties of 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid?
2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid has a molecular weight of 468.90 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-cyano-6-(4-methoxyphenyl)-5-methyl-4-pyridinyl]-2-chlorophenoxy]acetamide;formic acid is sourced from PubChem (CID 171330678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).