6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

C20H12ClF3N6O — CID 163298602

About 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298602) has the molecular formula C20H12ClF3N6O and a molecular weight of 444.80 g/mol. Its IUPAC name is 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
• PubChem CID: 163298602
• Molecular Formula: C20H12ClF3N6O
• Molecular Weight: 444.80 g/mol
• Exact Mass: 444.07
• IUPAC Name: 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
• SMILES: CC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nccnc1-c1ccc(C#N)cn1
• InChI: InChI=1S/C20H12ClF3N6O/c1-10(17-18(27-5-4-26-17)14-3-2-11(8-25)9-28-14)29-19-30-15-6-12(20(22,23)24)13(21)7-16(15)31-19/h2-7,9-10H,1H3,(H,29,30)
• InChIKey: LJXOCAZSNZKBSL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (CID 163298602) is 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is CC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nccnc1-c1ccc(C#N)cn1.

What is the InChIKey of 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?

The InChIKey is LJXOCAZSNZKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O/c1-10(17-18(27-5-4-26-17)14-3-2-11(8-25)9-28-14)29-19-30-15-6-12(20(22,23)24)13(21)7-16(15)31-19/h2-7,9-10H,1H3,(H,29,30).

What are the key properties of 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?

6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 444.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).