(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine

C₄₁H₃₈F₆N₁₄O — CID 158848365

About (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine

(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine (PubChem CID 158848365) has the molecular formula C₄₁H₃₈F₆N₁₄O and a molecular weight of 856.84 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 158848365
• Molecular Formula: C₄₁H₃₈F₆N₁₄O
• Molecular Weight: 856.84 g/mol
• Exact Mass: 856.33
• IUPAC Name: (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnc(C(F)(F)F)cn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Nc1cnc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H18F3N7O.C15H16N4.C5H4F3N3/c1-12-8-13(4-6-25-12)15-2-3-16-19(28-15)31(14-5-7-30(16)11-14)20(32)29-18-10-26-17(9-27-18)21(22,23)24;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;6-5(7,8)3-1-11-4(9)2-10-3/h2-4,6,8-10,14H,5,7,11H2,1H3,(H,27,29,32);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);1-2H,(H2,9,11)/t14-;12-;/m00./s1
• InChIKey: IZCYJZMRNKIUEK-JZGLDBNLSA-N
• XLogP: 7.43
• TPSA: 179.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.84
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine (CID 158848365) is (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnc(C(F)(F)F)cn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Nc1cnc(C(F)(F)F)cn1.

What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is IZCYJZMRNKIUEK-JZGLDBNLSA-N. The full InChI is InChI=1S/C21H18F3N7O.C15H16N4.C5H4F3N3/c1-12-8-13(4-6-25-12)15-2-3-16-19(28-15)31(14-5-7-30(16)11-14)20(32)29-18-10-26-17(9-27-18)21(22,23)24;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;6-5(7,8)3-1-11-4(9)2-10-3/h2-4,6,8-10,14H,5,7,11H2,1H3,(H,27,29,32);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);1-2H,(H2,9,11)/t14-;12-;/m00./s1.

What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine?

(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 856.84 g/mol, XLogP of 7.43, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(trifluoromethyl)pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;5-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 158848365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158848365 — identifiers, structure, computed properties (public domain)

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