(2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H37ClFN5O6 — CID 71258160

About (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71258160) has the molecular formula C33H37ClFN5O6 and a molecular weight of 654.14 g/mol. Its IUPAC name is (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71258160
• Molecular Formula: C33H37ClFN5O6
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.24
• IUPAC Name: (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCOc1cc(F)ccc1CNC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1
• InChI: InChI=1S/C33H37ClFN5O6/c1-6-7-13-44-24-15-20(35)9-8-19(24)17-37-31(41)22-16-25-38-18(2)26(30(32(42)43)46-33(3,4)5)29(40(25)39-22)21-10-11-23-28(27(21)34)36-12-14-45-23/h8-11,15-16,30,36H,6-7,12-14,17H2,1-5H3,(H,37,41)(H,42,43)/t30-/m0/s1
• InChIKey: DJVZWACLCOBSCJ-PMERELPUSA-N
• XLogP: 6.35
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71258160) is (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCOc1cc(F)ccc1CNC(=O)c1cc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1.

What is the InChIKey of (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DJVZWACLCOBSCJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H37ClFN5O6/c1-6-7-13-44-24-15-20(35)9-8-19(24)17-37-31(41)22-16-25-38-18(2)26(30(32(42)43)46-33(3,4)5)29(40(25)39-22)21-10-11-23-28(27(21)34)36-12-14-45-23/h8-11,15-16,30,36H,6-7,12-14,17H2,1-5H3,(H,37,41)(H,42,43)/t30-/m0/s1.

What are the key properties of (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 654.14 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2-butoxy-4-fluorophenyl)methylcarbamoyl]-7-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71258160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).