2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C24H23BrFN5O2 — CID 88579227

IUPAC2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C24H23BrFN5O2/c25-19-21(15-8-6-14(7-9-15)20(26)24(32)33)29-23-18(12-28-31(23)22(19)27)16-10-11-30(13-16)17-4-2-1-3-5-17/h1-5,10-15,20H,6-9,27H2,(H,32,33)
InChIKeyGEBJHBSFPOVODF-UHFFFAOYSA-N
MW512.38 g/mol
LogP5.23
Rot. Bonds5

About 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579227) has the molecular formula C24H23BrFN5O2 and a molecular weight of 512.38 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579227
Molecular FormulaC24H23BrFN5O2
Molecular Weight512.38 g/mol
Exact Mass511.10
IUPAC Name2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C24H23BrFN5O2/c25-19-21(15-8-6-14(7-9-15)20(26)24(32)33)29-23-18(12-28-31(23)22(19)27)16-10-11-30(13-16)17-4-2-1-3-5-17/h1-5,10-15,20H,6-9,27H2,(H,32,33)
InChIKeyGEBJHBSFPOVODF-UHFFFAOYSA-N
XLogP5.23
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579227) is 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is GEBJHBSFPOVODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O2/c25-19-21(15-8-6-14(7-9-15)20(26)24(32)33)29-23-18(12-28-31(23)22(19)27)16-10-11-30(13-16)17-4-2-1-3-5-17/h1-5,10-15,20H,6-9,27H2,(H,32,33).
What are the key properties of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 512.38 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).