2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol

C25H27F2N5O2S3 — CID 167305547

About 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol

2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (PubChem CID 167305547) has the molecular formula C25H27F2N5O2S3 and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
• PubChem CID: 167305547
• Molecular Formula: C25H27F2N5O2S3
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.13
• IUPAC Name: 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
• SMILES: CN(c1cnc(-c2ccc(-c3cc(OC(S)(S)S)ncc3F)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](C2)[C@H]1F
• InChI: InChI=1S/C25H27F2N5O2S3/c1-32(19-8-13-3-2-4-15(7-13)23(19)27)21-12-29-24(31-30-21)16-6-5-14(9-20(16)33)17-10-22(28-11-18(17)26)34-25(35,36)37/h5-6,9-13,15,19,23,33,35-37H,2-4,7-8H2,1H3/t13-,15+,19+,23-/m1/s1
• InChIKey: KRODFLHNPVRBPP-ISJXTJTLSA-N
• XLogP: 5.58
• TPSA: 84.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?

The IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (CID 167305547) is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?

The canonical SMILES for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol is CN(c1cnc(-c2ccc(-c3cc(OC(S)(S)S)ncc3F)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](C2)[C@H]1F.

What is the InChIKey of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?

The InChIKey is KRODFLHNPVRBPP-ISJXTJTLSA-N. The full InChI is InChI=1S/C25H27F2N5O2S3/c1-32(19-8-13-3-2-4-15(7-13)23(19)27)21-12-29-24(31-30-21)16-6-5-14(9-20(16)33)17-10-22(28-11-18(17)26)34-25(35,36)37/h5-6,9-13,15,19,23,33,35-37H,2-4,7-8H2,1H3/t13-,15+,19+,23-/m1/s1.

What are the key properties of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?

2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol has a molecular weight of 563.72 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol is sourced from PubChem (CID 167305547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).