N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide

C23H20BrFN4O — CID 146146012

IUPACN-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide
SMILESCc1cncc(N(Cc2ccccc2Br)C(=O)CN(C)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C23H20BrFN4O/c1-16-9-19(13-27-12-16)29(14-18-5-3-4-6-20(18)24)23(30)15-28(2)22-8-7-17(11-26)10-21(22)25/h3-10,12-13H,14-15H2,1-2H3
InChIKeyMSIAGDDEDNCVJV-UHFFFAOYSA-N
MW467.34 g/mol
LogP4.83
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide

N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide (PubChem CID 146146012) has the molecular formula C23H20BrFN4O and a molecular weight of 467.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide
PubChem CID146146012
Molecular FormulaC23H20BrFN4O
Molecular Weight467.34 g/mol
Exact Mass466.08
IUPAC NameN-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide
SMILESCc1cncc(N(Cc2ccccc2Br)C(=O)CN(C)c2ccc(C#N)cc2F)c1
InChIInChI=1S/C23H20BrFN4O/c1-16-9-19(13-27-12-16)29(14-18-5-3-4-6-20(18)24)23(30)15-28(2)22-8-7-17(11-26)10-21(22)25/h3-10,12-13H,14-15H2,1-2H3
InChIKeyMSIAGDDEDNCVJV-UHFFFAOYSA-N
XLogP4.83
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide (CID 146146012) is N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide is Cc1cncc(N(Cc2ccccc2Br)C(=O)CN(C)c2ccc(C#N)cc2F)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide?
The InChIKey is MSIAGDDEDNCVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O/c1-16-9-19(13-27-12-16)29(14-18-5-3-4-6-20(18)24)23(30)15-28(2)22-8-7-17(11-26)10-21(22)25/h3-10,12-13H,14-15H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide?
N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide has a molecular weight of 467.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-(4-cyano-2-fluoro-N-methylanilino)-N-(5-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 146146012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).