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 78055397

IUPAC2-[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
SMILESCCCCOc1cc(F)ccc1CNC(=O)c1cc2nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1
InChIInChI=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)
InChIKeyDJVZWACLCOBSCJ-UHFFFAOYSA-N
MW654.14 g/mol
LogP6.35
Rot. Bonds11

About 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

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 78055397) has the molecular formula C33H37ClFN5O6 and a molecular weight of 654.14 g/mol. Its IUPAC name is 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 Name2-[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 CID78055397
Molecular FormulaC33H37ClFN5O6
Molecular Weight654.14 g/mol
Exact Mass653.24
IUPAC Name2-[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
SMILESCCCCOc1cc(F)ccc1CNC(=O)c1cc2nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1
InChIInChI=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)
InChIKeyDJVZWACLCOBSCJ-UHFFFAOYSA-N
XLogP6.35
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 78055397) is 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 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 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(OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)n2n1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 78055397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).