4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid

C20H18FN5O2 — CID 118467349

About 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid

4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid (PubChem CID 118467349) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid
• PubChem CID: 118467349
• Molecular Formula: C20H18FN5O2
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.14
• IUPAC Name: 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid
• SMILES: O=C(O)c1ccc(F)c(-c2cnc(NCC3(c4ccccn4)CCC3)nn2)c1
• InChI: InChI=1S/C20H18FN5O2/c21-15-6-5-13(18(27)28)10-14(15)16-11-23-19(26-25-16)24-12-20(7-3-8-20)17-4-1-2-9-22-17/h1-2,4-6,9-11H,3,7-8,12H2,(H,27,28)(H,23,24,26)
• InChIKey: CZADFOFXNFOZBV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid?

The IUPAC name of 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid (CID 118467349) is 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid?

The canonical SMILES for 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid is O=C(O)c1ccc(F)c(-c2cnc(NCC3(c4ccccn4)CCC3)nn2)c1.

What is the InChIKey of 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid?

The InChIKey is CZADFOFXNFOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-15-6-5-13(18(27)28)10-14(15)16-11-23-19(26-25-16)24-12-20(7-3-8-20)17-4-1-2-9-22-17/h1-2,4-6,9-11H,3,7-8,12H2,(H,27,28)(H,23,24,26).

What are the key properties of 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid?

4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid has a molecular weight of 379.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[3-[(1-pyridin-2-ylcyclobutyl)methylamino]-1,2,4-triazin-6-yl]benzoic acid is sourced from PubChem (CID 118467349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).