methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate

C25H25F3N4O2 — CID 66615921

IUPACmethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-34-24(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-31-23(15-29-21)32-20-10-11-22(30-13-20)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,31,32)
InChIKeyJIXVYIYZAQFNIC-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.14
Rot. Bonds6

About methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate (PubChem CID 66615921) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate
PubChem CID66615921
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Namemethyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-34-24(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-31-23(15-29-21)32-20-10-11-22(30-13-20)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,31,32)
InChIKeyJIXVYIYZAQFNIC-UHFFFAOYSA-N
XLogP6.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate (CID 66615921) is methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate?
The InChIKey is JIXVYIYZAQFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-34-24(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-31-23(15-29-21)32-20-10-11-22(30-13-20)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,31,32).
What are the key properties of methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate has a molecular weight of 470.50 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 66615921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).