N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide

C26H19ClF3N5O2 — CID 168929714

IUPACN-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(-c2cncc(-c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)ccn1
InChIInChI=1S/C26H19ClF3N5O2/c1-14-3-5-18(34-25(37)17-4-6-21(27)20(9-17)26(28,29)30)11-19(14)23-13-31-12-22(35-23)16-7-8-32-24(10-16)33-15(2)36/h3-13H,1-2H3,(H,34,37)(H,32,33,36)
InChIKeyYLSITAFFIARKRF-UHFFFAOYSA-N
MW525.92 g/mol
LogP6.40
Rot. Bonds5

About N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide

N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 168929714) has the molecular formula C26H19ClF3N5O2 and a molecular weight of 525.92 g/mol. Its IUPAC name is N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID168929714
Molecular FormulaC26H19ClF3N5O2
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC NameN-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(-c2cncc(-c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)ccn1
InChIInChI=1S/C26H19ClF3N5O2/c1-14-3-5-18(34-25(37)17-4-6-21(27)20(9-17)26(28,29)30)11-19(14)23-13-31-12-22(35-23)16-7-8-32-24(10-16)33-15(2)36/h3-13H,1-2H3,(H,34,37)(H,32,33,36)
InChIKeyYLSITAFFIARKRF-UHFFFAOYSA-N
XLogP6.40
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 168929714) is N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is CC(=O)Nc1cc(-c2cncc(-c3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)ccn1.
What is the InChIKey of N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is YLSITAFFIARKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O2/c1-14-3-5-18(34-25(37)17-4-6-21(27)20(9-17)26(28,29)30)11-19(14)23-13-31-12-22(35-23)16-7-8-32-24(10-16)33-15(2)36/h3-13H,1-2H3,(H,34,37)(H,32,33,36).
What are the key properties of N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 525.92 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-acetamido-4-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 168929714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).