6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

C20H11Cl2F3N6O — CID 163298632

IUPAC6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(Nc1nc2c(Cl)cc(C(F)(F)F)c(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H11Cl2F3N6O/c1-9(15-17(28-5-4-27-15)13-3-2-10(7-26)8-29-13)30-19-31-16-12(21)6-11(20(23,24)25)14(22)18(16)32-19/h2-6,8-9H,1H3,(H,30,31)
InChIKeyCMCMQXYKBJONOT-UHFFFAOYSA-N
MW479.25 g/mol
LogP6.05
Rot. Bonds4

About 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile

6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298632) has the molecular formula C20H11Cl2F3N6O and a molecular weight of 479.25 g/mol. Its IUPAC name is 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID163298632
Molecular FormulaC20H11Cl2F3N6O
Molecular Weight479.25 g/mol
Exact Mass478.03
IUPAC Name6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESCC(Nc1nc2c(Cl)cc(C(F)(F)F)c(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H11Cl2F3N6O/c1-9(15-17(28-5-4-27-15)13-3-2-10(7-26)8-29-13)30-19-31-16-12(21)6-11(20(23,24)25)14(22)18(16)32-19/h2-6,8-9H,1H3,(H,30,31)
InChIKeyCMCMQXYKBJONOT-UHFFFAOYSA-N
XLogP6.05
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.25
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile (CID 163298632) is 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is CC(Nc1nc2c(Cl)cc(C(F)(F)F)c(Cl)c2o1)c1nccnc1-c1ccc(C#N)cn1.
What is the InChIKey of 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is CMCMQXYKBJONOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N6O/c1-9(15-17(28-5-4-27-15)13-3-2-10(7-26)8-29-13)30-19-31-16-12(21)6-11(20(23,24)25)14(22)18(16)32-19/h2-6,8-9H,1H3,(H,30,31).
What are the key properties of 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 479.25 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).