N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide

C22H18BrF3N6O — CID 164779152

About N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide

N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 164779152) has the molecular formula C22H18BrF3N6O and a molecular weight of 519.33 g/mol. Its IUPAC name is N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 164779152
• Molecular Formula: C22H18BrF3N6O
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.07
• IUPAC Name: N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)c1cc(C(F)(F)F)cc(C(C)(C)C#N)c1)c1nccnc1-c1ncc(Br)cn1
• InChI: InChI=1S/C22H18BrF3N6O/c1-12(17-18(29-5-4-28-17)19-30-9-16(23)10-31-19)32-20(33)13-6-14(21(2,3)11-27)8-15(7-13)22(24,25)26/h4-10,12H,1-3H3,(H,32,33)
• InChIKey: XGFVMBSILYRUGQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide (CID 164779152) is N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(C)(C)C#N)c1)c1nccnc1-c1ncc(Br)cn1.

What is the InChIKey of N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is XGFVMBSILYRUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O/c1-12(17-18(29-5-4-28-17)19-30-9-16(23)10-31-19)32-20(33)13-6-14(21(2,3)11-27)8-15(7-13)22(24,25)26/h4-10,12H,1-3H3,(H,32,33).

What are the key properties of N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide?

N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 519.33 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).