N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide

C22H27F2N3O3 — CID 87426178

IUPACN-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C22H27F2N3O3/c1-12(2)21(28)27-20-10-16(9-14(4)25-20)22(29)26-15(5)18-7-6-17(8-13(18)3)30-11-19(23)24/h6-10,12,15,19H,11H2,1-5H3,(H,26,29)(H,25,27,28)
InChIKeyNJGNLKCCJCNABO-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.43
Rot. Bonds8

About N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 87426178) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID87426178
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC NameN-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C22H27F2N3O3/c1-12(2)21(28)27-20-10-16(9-14(4)25-20)22(29)26-15(5)18-7-6-17(8-13(18)3)30-11-19(23)24/h6-10,12,15,19H,11H2,1-5H3,(H,26,29)(H,25,27,28)
InChIKeyNJGNLKCCJCNABO-UHFFFAOYSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 87426178) is N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1.
What is the InChIKey of N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is NJGNLKCCJCNABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-12(2)21(28)27-20-10-16(9-14(4)25-20)22(29)26-15(5)18-7-6-17(8-13(18)3)30-11-19(23)24/h6-10,12,15,19H,11H2,1-5H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).