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

C22H18F6N4O3 — CID 71461830

IUPACN-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H18F6N4O3/c1-34-18-9-30-17(8-31-18)15-3-2-4-16(23)19(15)21(24,25)11-32-20(33)13-5-6-14(29-7-13)10-35-12-22(26,27)28/h2-9H,10-12H2,1H3,(H,32,33)
InChIKeyVLTNDUTWQAZZNQ-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.29
Rot. Bonds9

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

N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (PubChem CID 71461830) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
PubChem CID71461830
Molecular FormulaC22H18F6N4O3
Molecular Weight500.40 g/mol
Exact Mass500.13
IUPAC NameN-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCOc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H18F6N4O3/c1-34-18-9-30-17(8-31-18)15-3-2-4-16(23)19(15)21(24,25)11-32-20(33)13-5-6-14(29-7-13)10-35-12-22(26,27)28/h2-9H,10-12H2,1H3,(H,32,33)
InChIKeyVLTNDUTWQAZZNQ-UHFFFAOYSA-N
XLogP4.29
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.29
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-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (CID 71461830) is N-[2,2-difluoro-2-[2-fluoro-6-(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-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is COc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The InChIKey is VLTNDUTWQAZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O3/c1-34-18-9-30-17(8-31-18)15-3-2-4-16(23)19(15)21(24,25)11-32-20(33)13-5-6-14(29-7-13)10-35-12-22(26,27)28/h2-9H,10-12H2,1H3,(H,32,33).
What are the key properties of N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
N-[2,2-difluoro-2-[2-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 4.29, 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-fluoro-6-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 71461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).