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

C22H19F5N4O2 — CID 71451085

IUPACN-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H19F5N4O2/c1-13-8-31-19(10-29-13)20-16(17(23)4-5-18(20)24)6-7-28-21(32)14-2-3-15(30-9-14)11-33-12-22(25,26)27/h2-5,8-10H,6-7,11-12H2,1H3,(H,28,32)
InChIKeyKIUXNJQZXKKJTD-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.18
Rot. Bonds8

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

N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (PubChem CID 71451085) has the molecular formula C22H19F5N4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
PubChem CID71451085
Molecular FormulaC22H19F5N4O2
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC NameN-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide
SMILESCc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIInChI=1S/C22H19F5N4O2/c1-13-8-31-19(10-29-13)20-16(17(23)4-5-18(20)24)6-7-28-21(32)14-2-3-15(30-9-14)11-33-12-22(25,26)27/h2-5,8-10H,6-7,11-12H2,1H3,(H,28,32)
InChIKeyKIUXNJQZXKKJTD-UHFFFAOYSA-N
XLogP4.18
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide (CID 71451085) is N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is Cc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
The InChIKey is KIUXNJQZXKKJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O2/c1-13-8-31-19(10-29-13)20-16(17(23)4-5-18(20)24)6-7-28-21(32)14-2-3-15(30-9-14)11-33-12-22(25,26)27/h2-5,8-10H,6-7,11-12H2,1H3,(H,28,32).
What are the key properties of N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide?
N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide has a molecular weight of 466.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,6-difluoro-2-(5-methylpyrazin-2-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 71451085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).