3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide

C22H18F2N6O — CID 121257190

About 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide

3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide (PubChem CID 121257190) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide
• PubChem CID: 121257190
• Molecular Formula: C22H18F2N6O
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.15
• IUPAC Name: 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide
• SMILES: CC1(F)CN(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cn4n3)c2)C1
• InChI: InChI=1S/C22H18F2N6O/c1-22(24)12-29(13-22)21(31)26-16-7-8-18(23)17(9-16)19-27-20-25-10-15(11-30(20)28-19)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,26,31)
• InChIKey: AKTFNQCEFQFHCN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide?

The IUPAC name of 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide (CID 121257190) is 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide is CC1(F)CN(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cn4n3)c2)C1.

What is the InChIKey of 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide?

The InChIKey is AKTFNQCEFQFHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-22(24)12-29(13-22)21(31)26-16-7-8-18(23)17(9-16)19-27-20-25-10-15(11-30(20)28-19)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,26,31).

What are the key properties of 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide?

3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 121257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).