5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H24FN5O5 — CID 67470692

IUPAC5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C28H24FN5O5/c29-17-8-9-23(39-14-4-12-33-26(35)18-5-1-2-6-19(18)27(33)36)20(15-17)22-7-3-11-32(22)24-10-13-34-25(31-24)21(16-30-34)28(37)38/h1-2,5-6,8-10,13,15-16,22H,3-4,7,11-12,14H2,(H,37,38)
InChIKeyJFDCHEOZAVNCJX-UHFFFAOYSA-N
MW529.53 g/mol
LogP3.97
Rot. Bonds8

About 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67470692) has the molecular formula C28H24FN5O5 and a molecular weight of 529.53 g/mol. Its IUPAC name is 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67470692
Molecular FormulaC28H24FN5O5
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C28H24FN5O5/c29-17-8-9-23(39-14-4-12-33-26(35)18-5-1-2-6-19(18)27(33)36)20(15-17)22-7-3-11-32(22)24-10-13-34-25(31-24)21(16-30-34)28(37)38/h1-2,5-6,8-10,13,15-16,22H,3-4,7,11-12,14H2,(H,37,38)
InChIKeyJFDCHEOZAVNCJX-UHFFFAOYSA-N
XLogP3.97
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67470692) is 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2ccc(N3CCCC3c3cc(F)ccc3OCCCN3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is JFDCHEOZAVNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O5/c29-17-8-9-23(39-14-4-12-33-26(35)18-5-1-2-6-19(18)27(33)36)20(15-17)22-7-3-11-32(22)24-10-13-34-25(31-24)21(16-30-34)28(37)38/h1-2,5-6,8-10,13,15-16,22H,3-4,7,11-12,14H2,(H,37,38).
What are the key properties of 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 529.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67470692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).