[4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate

C29H26FN5O6 — CID 137034928

About [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 137034928) has the molecular formula C29H26FN5O6 and a molecular weight of 559.55 g/mol. Its IUPAC name is [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate
• PubChem CID: 137034928
• Molecular Formula: C29H26FN5O6
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.19
• IUPAC Name: [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC(=O)c3ccccc3F)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C29H26FN5O6/c1-16-25(27(36)34-21-11-10-18(38-2)14-23(21)39-3)26(35-29(33-16)31-15-32-35)17-9-12-22(24(13-17)40-4)41-28(37)19-7-5-6-8-20(19)30/h5-15,26H,1-4H3,(H,34,36)(H,31,32,33)/t26-/m0/s1
• InChIKey: BDIUKTCYLPSPPA-SANMLTNESA-N
• XLogP: 4.59
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate?

The IUPAC name of [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate (CID 137034928) is [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate.

What is the SMILES notation for [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate?

The canonical SMILES for [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OC(=O)c3ccccc3F)c(OC)c2)c(OC)c1.

What is the InChIKey of [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate?

The InChIKey is BDIUKTCYLPSPPA-SANMLTNESA-N. The full InChI is InChI=1S/C29H26FN5O6/c1-16-25(27(36)34-21-11-10-18(38-2)14-23(21)39-3)26(35-29(33-16)31-15-32-35)17-9-12-22(24(13-17)40-4)41-28(37)19-7-5-6-8-20(19)30/h5-15,26H,1-4H3,(H,34,36)(H,31,32,33)/t26-/m0/s1.

What are the key properties of [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate?

[4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 559.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(7S)-6-[(2,4-dimethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 137034928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).