N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

C22H19F5N4O3 — CID 66551245

IUPACN-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H19F5N4O3/c1-33-19-10-29-18(9-30-19)16-4-2-3-5-17(16)21(23,24)12-31-20(32)14-6-7-15(28-8-14)11-34-13-22(25,26)27/h2-10H,11-13H2,1H3,(H,31,32)
InChIKeyVAKSCAGQAFHWEJ-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.15
Rot. Bonds9

About N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide

N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (PubChem CID 66551245) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
PubChem CID66551245
Molecular FormulaC22H19F5N4O3
Molecular Weight482.41 g/mol
Exact Mass482.14
IUPAC NameN-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H19F5N4O3/c1-33-19-10-29-18(9-30-19)16-4-2-3-5-17(16)21(23,24)12-31-20(32)14-6-7-15(28-8-14)11-34-13-22(25,26)27/h2-10H,11-13H2,1H3,(H,31,32)
InChIKeyVAKSCAGQAFHWEJ-UHFFFAOYSA-N
XLogP4.15
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (CID 66551245) is N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The InChIKey is VAKSCAGQAFHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-33-19-10-29-18(9-30-19)16-4-2-3-5-17(16)21(23,24)12-31-20(32)14-6-7-15(28-8-14)11-34-13-22(25,26)27/h2-10H,11-13H2,1H3,(H,31,32).
What are the key properties of N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide has a molecular weight of 482.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66551245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).