3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C47H48F6N12O5 — CID 160619835

About 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 160619835) has the molecular formula C47H48F6N12O5 and a molecular weight of 974.97 g/mol. Its IUPAC name is 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 160619835
• Molecular Formula: C47H48F6N12O5
• Molecular Weight: 974.97 g/mol
• Exact Mass: 974.38
• IUPAC Name: 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.Nc1cncc(OCCCO)n1.O=C(Nc1cncc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C24H23F3N6O3.C16H14F3N3.C7H11N3O2/c25-24(26,27)16-4-1-3-15(11-16)18-5-6-19-22(29-18)33(17-7-8-32(19)14-17)23(35)31-20-12-28-13-21(30-20)36-10-2-9-34;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;8-6-4-9-5-7(10-6)12-3-1-2-11/h1,3-6,11-13,17,34H,2,7-10,14H2,(H,30,31,35);1-5,8,12H,6-7,9H2,(H,20,21);4-5,11H,1-3H2,(H2,8,10)/t17-;12-;/m00./s1
• InChIKey: RGOJWNWANRKZGN-RRYGSMOZSA-N
• XLogP: 7.54
• TPSA: 213.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.97
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 160619835) is 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.Nc1cncc(OCCCO)n1.O=C(Nc1cncc(OCCCO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is RGOJWNWANRKZGN-RRYGSMOZSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C16H14F3N3.C7H11N3O2/c25-24(26,27)16-4-1-3-15(11-16)18-5-6-19-22(29-18)33(17-7-8-32(19)14-17)23(35)31-20-12-28-13-21(30-20)36-10-2-9-34;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;8-6-4-9-5-7(10-6)12-3-1-2-11/h1,3-6,11-13,17,34H,2,7-10,14H2,(H,30,31,35);1-5,8,12H,6-7,9H2,(H,20,21);4-5,11H,1-3H2,(H2,8,10)/t17-;12-;/m00./s1.

What are the key properties of 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 974.97 g/mol, XLogP of 7.54, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminopyrazin-2-yl)oxypropan-1-ol;(9S)-N-[6-(3-hydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 160619835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).