4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

C25H26F2N6O2 — CID 166581143

About 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (PubChem CID 166581143) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
• PubChem CID: 166581143
• Molecular Formula: C25H26F2N6O2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.21
• IUPAC Name: 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
• SMILES: Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cc1=O
• InChI: InChI=1S/C25H26F2N6O2/c1-32-21(26)9-14(10-23(32)35)13-2-6-17(20(34)8-13)25-28-12-22(30-31-25)33(16-4-5-16)19-11-15-3-7-18(29-15)24(19)27/h2,6,8-10,12,15-16,18-19,24,29,34H,3-5,7,11H2,1H3/t15-,18+,19+,24-/m1/s1
• InChIKey: QIQLDYDVYRSNFA-JVNPVLLESA-N
• XLogP: 2.95
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	2.95
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 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?

The IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (CID 166581143) is 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

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

The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cc1=O.

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

The InChIKey is QIQLDYDVYRSNFA-JVNPVLLESA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-32-21(26)9-14(10-23(32)35)13-2-6-17(20(34)8-13)25-28-12-22(30-31-25)33(16-4-5-16)19-11-15-3-7-18(29-15)24(19)27/h2,6,8-10,12,15-16,18-19,24,29,34H,3-5,7,11H2,1H3/t15-,18+,19+,24-/m1/s1.

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

4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one has a molecular weight of 480.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 166581143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).