5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol

C₂₂H₂₂FN₇O₂ — CID 156887551

About 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol

5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 156887551) has the molecular formula C₂₂H₂₂FN₇O₂ and a molecular weight of 435.46 g/mol. Its IUPAC name is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

• Compound Name: 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
• PubChem CID: 156887551
• Molecular Formula: C₂₂H₂₂FN₇O₂
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.18
• IUPAC Name: 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
• SMILES: Cn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1
• InChI: InChI=1S/C22H22FN7O2/c1-29-10-15-6-14(7-18(23)21(15)28-29)13-2-3-17(20(32)8-13)19-9-25-22(27-26-19)30-5-4-24-16(11-30)12-31/h2-3,6-10,16,24,31-32H,4-5,11-12H2,1H3
• InChIKey: LTFWIRSWWOCUNQ-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?

The IUPAC name of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 156887551) is 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

What is the SMILES notation for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?

The canonical SMILES for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is Cn1cc2cc(-c3ccc(-c4cnc(N5CCNC(CO)C5)nn4)c(O)c3)cc(F)c2n1.

What is the InChIKey of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?

The InChIKey is LTFWIRSWWOCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-29-10-15-6-14(7-18(23)21(15)28-29)13-2-3-17(20(32)8-13)19-9-25-22(27-26-19)30-5-4-24-16(11-30)12-31/h2-3,6-10,16,24,31-32H,4-5,11-12H2,1H3.

What are the key properties of 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?

5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 435.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-fluoro-2-methylindazol-5-yl)-2-[3-[3-(hydroxymethyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156887551 — identifiers, structure, computed properties (public domain)

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