pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C41H54F6N14OS2 — CID 159655444

About pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 159655444) has the molecular formula C41H54F6N14OS2 and a molecular weight of 937.10 g/mol. Its IUPAC name is pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

• Compound Name: pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• PubChem CID: 159655444
• Molecular Formula: C41H54F6N14OS2
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.40
• IUPAC Name: pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
• SMILES: FC(F)(F)C1CCCN(c2ccc3c(n2)N[C@H]2CCCN3C2)C1.Nc1cnccn1.O=C(Nc1cnccn1)c1cc2c(nc1N1CCCC(C(F)(F)F)C1)N[C@H]1CCCN2C1.S.S
• InChI: InChI=1S/C21H24F3N7O.C16H21F3N4.C4H5N3.2H2S/c22-21(23,24)13-3-1-8-31(11-13)19-15(20(32)28-17-10-25-5-6-26-17)9-16-18(29-19)27-14-4-2-7-30(16)12-14;17-16(18,19)11-3-1-8-23(9-11)14-6-5-13-15(21-14)20-12-4-2-7-22(13)10-12;5-4-3-6-1-2-7-4;;/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H,27,29)(H,26,28,32);5-6,11-12H,1-4,7-10H2,(H,20,21);1-3H,(H2,5,7);2*1H2/t13?,14-;11?,12-;;;/m00.../s1
• InChIKey: MSCNDQXMPHRTKC-SZMNZVKDSA-N
• XLogP: 6.84
• TPSA: 169.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.10
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The IUPAC name of pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 159655444) is pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

What is the SMILES notation for pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The canonical SMILES for pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)C1CCCN(c2ccc3c(n2)N[C@H]2CCCN3C2)C1.Nc1cnccn1.O=C(Nc1cnccn1)c1cc2c(nc1N1CCCC(C(F)(F)F)C1)N[C@H]1CCCN2C1.S.S.

What is the InChIKey of pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

The InChIKey is MSCNDQXMPHRTKC-SZMNZVKDSA-N. The full InChI is InChI=1S/C21H24F3N7O.C16H21F3N4.C4H5N3.2H2S/c22-21(23,24)13-3-1-8-31(11-13)19-15(20(32)28-17-10-25-5-6-26-17)9-16-18(29-19)27-14-4-2-7-30(16)12-14;17-16(18,19)11-3-1-8-23(9-11)14-6-5-13-15(21-14)20-12-4-2-7-22(13)10-12;5-4-3-6-1-2-7-4;;/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H,27,29)(H,26,28,32);5-6,11-12H,1-4,7-10H2,(H,20,21);1-3H,(H2,5,7);2*1H2/t13?,14-;11?,12-;;;/m00.../s1.

What are the key properties of pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 937.10 g/mol, XLogP of 6.84, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 159655444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).