2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol

C26H30FN7O2 — CID 167319122

About 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol (PubChem CID 167319122) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
• PubChem CID: 167319122
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-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@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)nnc1C
• InChI: InChI=1S/C26H30FN7O2/c1-14-24(36-2)12-20(31-30-14)15-6-9-18(23(35)10-15)21-13-28-26(33-32-21)34(17-7-8-17)22-11-16-4-3-5-19(29-16)25(22)27/h6,9-10,12-13,16-17,19,22,25,29,35H,3-5,7-8,11H2,1-2H3/t16-,19-,22+,25-/m0/s1
• InChIKey: IUUGSIXZJFXGMS-KEXPTWFBSA-N
• XLogP: 3.61
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol?

The IUPAC name of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol (CID 167319122) is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-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-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol?

The canonical SMILES for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-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@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)nnc1C.

What is the InChIKey of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol?

The InChIKey is IUUGSIXZJFXGMS-KEXPTWFBSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-14-24(36-2)12-20(31-30-14)15-6-9-18(23(35)10-15)21-13-28-26(33-32-21)34(17-7-8-17)22-11-16-4-3-5-19(29-16)25(22)27/h6,9-10,12-13,16-17,19,22,25,29,35H,3-5,7-8,11H2,1-2H3/t16-,19-,22+,25-/m0/s1.

What are the key properties of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol?

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol has a molecular weight of 491.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol is sourced from PubChem (CID 167319122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).