4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C26H24F2N6O5 — CID 25054575

About 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25054575) has the molecular formula C26H24F2N6O5 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
• PubChem CID: 25054575
• Molecular Formula: C26H24F2N6O5
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
• SMILES: Cc1cc([C@@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O
• InChI: InChI=1S/C26H24F2N6O5/c1-14-7-17(4-5-19(14)25(38)39)15(2)33(12-23(35)36)11-18-9-22(32-26-30-13-31-34(18)26)24(37)29-10-16-3-6-20(27)21(28)8-16/h3-9,13,15H,10-12H2,1-2H3,(H,29,37)(H,35,36)(H,38,39)/t15-/m1/s1
• InChIKey: NXXUMVZQASUTDD-OAHLLOKOSA-N
• XLogP: 2.99
• TPSA: 150.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?

The IUPAC name of 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 25054575) is 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc([C@@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)ccc1C(=O)O.

What is the InChIKey of 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?

The InChIKey is NXXUMVZQASUTDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F2N6O5/c1-14-7-17(4-5-19(14)25(38)39)15(2)33(12-23(35)36)11-18-9-22(32-26-30-13-31-34(18)26)24(37)29-10-16-3-6-20(27)21(28)8-16/h3-9,13,15H,10-12H2,1-2H3,(H,29,37)(H,35,36)(H,38,39)/t15-/m1/s1.

What are the key properties of 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid?

4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 538.51 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25054575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).