2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H37FN4O5 — CID 78055475

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H37FN4O5/c1-19-22-14-10-16-42-29(22)24(34)17-23(19)28-27(30(32(40)41)43-33(3,4)5)20(2)36-26-18-25(37-38(26)28)31(39)35-15-9-13-21-11-7-6-8-12-21/h6-8,11-12,17-18,30H,9-10,13-16H2,1-5H3,(H,35,39)(H,40,41)
InChIKeyVZNIJWOEFJUDNF-UHFFFAOYSA-N
MW588.68 g/mol
LogP5.78
Rot. Bonds9

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78055475) has the molecular formula C33H37FN4O5 and a molecular weight of 588.68 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78055475
Molecular FormulaC33H37FN4O5
Molecular Weight588.68 g/mol
Exact Mass588.27
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCCCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H37FN4O5/c1-19-22-14-10-16-42-29(22)24(34)17-23(19)28-27(30(32(40)41)43-33(3,4)5)20(2)36-26-18-25(37-38(26)28)31(39)35-15-9-13-21-11-7-6-8-12-21/h6-8,11-12,17-18,30H,9-10,13-16H2,1-5H3,(H,35,39)(H,40,41)
InChIKeyVZNIJWOEFJUDNF-UHFFFAOYSA-N
XLogP5.78
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78055475) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCCCc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VZNIJWOEFJUDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-19-22-14-10-16-42-29(22)24(34)17-23(19)28-27(30(32(40)41)43-33(3,4)5)20(2)36-26-18-25(37-38(26)28)31(39)35-15-9-13-21-11-7-6-8-12-21/h6-8,11-12,17-18,30H,9-10,13-16H2,1-5H3,(H,35,39)(H,40,41).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 588.68 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78055475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).