6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

C20H12ClF3N6O — CID 163298613

IUPAC6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H12ClF3N6O/c1-10(16-17(27-5-4-26-16)14-3-2-11(8-25)9-28-14)29-19-30-15-7-12(20(22,23)24)6-13(21)18(15)31-19/h2-7,9-10H,1H3,(H,29,30)
InChIKeyYUTFYOKVYPSNHF-UHFFFAOYSA-N
MW444.80 g/mol
LogP5.40
Rot. Bonds4

About 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298613) has the molecular formula C20H12ClF3N6O and a molecular weight of 444.80 g/mol. Its IUPAC name is 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID163298613
Molecular FormulaC20H12ClF3N6O
Molecular Weight444.80 g/mol
Exact Mass444.07
IUPAC Name6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H12ClF3N6O/c1-10(16-17(27-5-4-26-16)14-3-2-11(8-25)9-28-14)29-19-30-15-7-12(20(22,23)24)6-13(21)18(15)31-19/h2-7,9-10H,1H3,(H,29,30)
InChIKeyYUTFYOKVYPSNHF-UHFFFAOYSA-N
XLogP5.40
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (CID 163298613) is 6-[3-[1-[[7-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-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is CC(Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1.
What is the InChIKey of 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is YUTFYOKVYPSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6O/c1-10(16-17(27-5-4-26-16)14-3-2-11(8-25)9-28-14)29-19-30-15-7-12(20(22,23)24)6-13(21)18(15)31-19/h2-7,9-10H,1H3,(H,29,30).
What are the key properties of 6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[1-[[7-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-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).