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

C21H25F2N3O3 — CID 87426434

IUPACN-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C21H25F2N3O3/c1-12(2)20(27)26-19-9-16(8-14(4)25-19)21(28)24-10-15-5-6-17(7-13(15)3)29-11-18(22)23/h5-9,12,18H,10-11H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyUOLPIEIAQMMWOQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.87
Rot. Bonds8

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

N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 87426434) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID87426434
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC NameN-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C21H25F2N3O3/c1-12(2)20(27)26-19-9-16(8-14(4)25-19)21(28)24-10-15-5-6-17(7-13(15)3)29-11-18(22)23/h5-9,12,18H,10-11H2,1-4H3,(H,24,28)(H,25,26,27)
InChIKeyUOLPIEIAQMMWOQ-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 87426434) is N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is Cc1cc(C(=O)NCc2ccc(OCC(F)F)cc2C)cc(NC(=O)C(C)C)n1.
What is the InChIKey of N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is UOLPIEIAQMMWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-12(2)20(27)26-19-9-16(8-14(4)25-19)21(28)24-10-15-5-6-17(7-13(15)3)29-11-18(22)23/h5-9,12,18H,10-11H2,1-4H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87426434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).