N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

C19H15BrFN5O3 — CID 137168138

About N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137168138) has the molecular formula C19H15BrFN5O3 and a molecular weight of 460.26 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• PubChem CID: 137168138
• Molecular Formula: C19H15BrFN5O3
• Molecular Weight: 460.26 g/mol
• Exact Mass: 459.03
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• SMILES: O=C(COc1cccc([C@H]2CC(=O)Nc3ncnn32)c1)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C19H15BrFN5O3/c20-12-4-5-15(14(21)7-12)24-18(28)9-29-13-3-1-2-11(6-13)16-8-17(27)25-19-22-10-23-26(16)19/h1-7,10,16H,8-9H2,(H,24,28)(H,22,23,25,27)/t16-/m1/s1
• InChIKey: ABZKZMWSNIAQGG-MRXNPFEDSA-N
• XLogP: 3.13
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.26
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137168138) is N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is O=C(COc1cccc([C@H]2CC(=O)Nc3ncnn32)c1)Nc1ccc(Br)cc1F.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The InChIKey is ABZKZMWSNIAQGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15BrFN5O3/c20-12-4-5-15(14(21)7-12)24-18(28)9-29-13-3-1-2-11(6-13)16-8-17(27)25-19-22-10-23-26(16)19/h1-7,10,16H,8-9H2,(H,24,28)(H,22,23,25,27)/t16-/m1/s1.

What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide has a molecular weight of 460.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is sourced from PubChem (CID 137168138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).