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

C27H32FN7O2 — CID 167319274

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol (PubChem CID 167319274) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
• PubChem CID: 167319274
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)nnc1C
• InChI: InChI=1S/C27H32FN7O2/c1-15-23(37-4)12-19(31-30-15)16-5-8-18(22(36)11-16)20-14-29-25(33-32-20)35(17-6-7-17)21-13-26(2)9-10-27(3,34-26)24(21)28/h5,8,11-12,14,17,21,24,34,36H,6-7,9-10,13H2,1-4H3/t21-,24-,26-,27+/m0/s1
• InChIKey: OATCZAKNXKQBHW-FOEQRGQYSA-N
• XLogP: 4.00
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol (CID 167319274) is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol.

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

The canonical SMILES for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol is COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)nnc1C.

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

The InChIKey is OATCZAKNXKQBHW-FOEQRGQYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-15-23(37-4)12-19(31-30-15)16-5-8-18(22(36)11-16)20-14-29-25(33-32-20)35(17-6-7-17)21-13-26(2)9-10-27(3,34-26)24(21)28/h5,8,11-12,14,17,21,24,34,36H,6-7,9-10,13H2,1-4H3/t21-,24-,26-,27+/m0/s1.

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol has a molecular weight of 505.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol is sourced from PubChem (CID 167319274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).