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

C27H30F2N6O2 — CID 166580922

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

2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (PubChem CID 166580922) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• PubChem CID: 166580922
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnc1F
• InChI: InChI=1S/C27H30F2N6O2/c1-26-8-9-27(2,34-26)23(28)19(12-26)35(17-5-6-17)22-14-31-25(33-32-22)18-7-4-15(10-20(18)36)16-11-21(37-3)24(29)30-13-16/h4,7,10-11,13-14,17,19,23,34,36H,5-6,8-9,12H2,1-3H3/t19-,23-,26-,27+/m1/s1
• InChIKey: JFCFYVQOZLSXIR-HCVBUVEASA-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-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (CID 166580922) is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

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

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is COc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnc1F.

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

The InChIKey is JFCFYVQOZLSXIR-HCVBUVEASA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-26-8-9-27(2,34-26)23(28)19(12-26)35(17-5-6-17)22-14-31-25(33-32-22)18-7-4-15(10-20(18)36)16-11-21(37-3)24(29)30-13-16/h4,7,10-11,13-14,17,19,23,34,36H,5-6,8-9,12H2,1-3H3/t19-,23-,26-,27+/m1/s1.

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

2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-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-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 166580922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).