3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide

C20H18F2N6O2 — CID 136510325

About 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide

3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide (PubChem CID 136510325) has the molecular formula C20H18F2N6O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide
• PubChem CID: 136510325
• Molecular Formula: C20H18F2N6O2
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.15
• IUPAC Name: 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide
• SMILES: NC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1
• InChI: InChI=1S/C20H18F2N6O2/c21-12-7-20(8-12,17-14(22)2-1-5-24-17)10-26-19-25-9-15(27-28-19)13-6-11(18(23)30)3-4-16(13)29/h1-6,9,12,29H,7-8,10H2,(H2,23,30)(H,25,26,28)
• InChIKey: BGKXPXWXMNADFF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide?

The IUPAC name of 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide (CID 136510325) is 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide.

What is the SMILES notation for 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide?

The canonical SMILES for 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide is NC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1.

What is the InChIKey of 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide?

The InChIKey is BGKXPXWXMNADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2/c21-12-7-20(8-12,17-14(22)2-1-5-24-17)10-26-19-25-9-15(27-28-19)13-6-11(18(23)30)3-4-16(13)29/h1-6,9,12,29H,7-8,10H2,(H2,23,30)(H,25,26,28).

What are the key properties of 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide?

3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide has a molecular weight of 412.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide is sourced from PubChem (CID 136510325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).