(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H17F3N6O2 — CID 118969086

IUPAC(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)32-15-3-1-2-13(10-15)16-4-5-17-19(27-16)30(14-6-9-29(17)12-14)20(31)28-18-11-25-7-8-26-18/h1-5,7-8,10-11,14H,6,9,12H2,(H,26,28,31)/t14-/m0/s1
InChIKeyZGPBAGFZGVHMIM-AWEZNQCLSA-N
MW442.40 g/mol
LogP4.07
Rot. Bonds3

About (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969086) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969086
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H17F3N6O2/c22-21(23,24)32-15-3-1-2-13(10-15)16-4-5-17-19(27-16)30(14-6-9-29(17)12-14)20(31)28-18-11-25-7-8-26-18/h1-5,7-8,10-11,14H,6,9,12H2,(H,26,28,31)/t14-/m0/s1
InChIKeyZGPBAGFZGVHMIM-AWEZNQCLSA-N
XLogP4.07
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969086) is (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(-c3cccc(OC(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZGPBAGFZGVHMIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c22-21(23,24)32-15-3-1-2-13(10-15)16-4-5-17-19(27-16)30(14-6-9-29(17)12-14)20(31)28-18-11-25-7-8-26-18/h1-5,7-8,10-11,14H,6,9,12H2,(H,26,28,31)/t14-/m0/s1.
What are the key properties of (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrazin-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).