2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol

C25H25F4N7O2 — CID 166581048

About 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol

2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol (PubChem CID 166581048) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol
• PubChem CID: 166581048
• Molecular Formula: C25H25F4N7O2
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol
• SMILES: COc1nc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnc1C(F)(F)F
• InChI: InChI=1S/C25H25F4N7O2/c1-38-24-22(25(27,28)29)30-10-17(33-24)12-2-6-15(19(37)8-12)23-31-11-20(34-35-23)36(14-4-5-14)18-9-13-3-7-16(32-13)21(18)26/h2,6,8,10-11,13-14,16,18,21,32,37H,3-5,7,9H2,1H3/t13-,16-,18+,21-/m0/s1
• InChIKey: QOBXJOXJTBVQKN-IMYKZHQLSA-N
• XLogP: 3.93
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol (CID 166581048) is 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol is COc1nc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnc1C(F)(F)F.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol?

The InChIKey is QOBXJOXJTBVQKN-IMYKZHQLSA-N. The full InChI is InChI=1S/C25H25F4N7O2/c1-38-24-22(25(27,28)29)30-10-17(33-24)12-2-6-15(19(37)8-12)23-31-11-20(34-35-23)36(14-4-5-14)18-9-13-3-7-16(32-13)21(18)26/h2,6,8,10-11,13-14,16,18,21,32,37H,3-5,7,9H2,1H3/t13-,16-,18+,21-/m0/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol?

2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol has a molecular weight of 531.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol is sourced from PubChem (CID 166581048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).