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

C27H30F2N6O2 — CID 167319189

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (PubChem CID 167319189) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• PubChem CID: 167319189
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cnc1F
• InChI: InChI=1S/C27H30F2N6O2/c1-27-9-3-4-17(32-27)12-21(24(27)28)35(18-6-7-18)26-31-14-20(33-34-26)19-8-5-15(10-22(19)36)16-11-23(37-2)25(29)30-13-16/h5,8,10-11,13-14,17-18,21,24,32,36H,3-4,6-7,9,12H2,1-2H3/t17-,21-,24-,27+/m0/s1
• InChIKey: HKTOANGZLNDTKP-VLDLJFBCSA-N
• XLogP: 4.43
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (CID 167319189) is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

What is the SMILES notation for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The canonical SMILES for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cnc1F.

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

The InChIKey is HKTOANGZLNDTKP-VLDLJFBCSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-27-9-3-4-17(32-27)12-21(24(27)28)35(18-6-7-18)26-31-14-20(33-34-26)19-8-5-15(10-22(19)36)16-11-23(37-2)25(29)30-13-16/h5,8,10-11,13-14,17-18,21,24,32,36H,3-4,6-7,9,12H2,1-2H3/t17-,21-,24-,27+/m0/s1.

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol has a molecular weight of 508.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167319189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).