4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C24H21BrFN5O2 — CID 70214224

IUPAC4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn12
InChIInChI=1S/C24H21BrFN5O2/c25-20-21(14-1-3-15(4-2-14)24(32)33)30-23-18(12-29-31(23)22(20)27)16-7-10-19(28-11-16)13-5-8-17(26)9-6-13/h5-12,14-15H,1-4,27H2,(H,32,33)
InChIKeyZJFPMLWGXHXTLK-UHFFFAOYSA-N
MW510.37 g/mol
LogP5.30
Rot. Bonds4

About 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70214224) has the molecular formula C24H21BrFN5O2 and a molecular weight of 510.37 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70214224
Molecular FormulaC24H21BrFN5O2
Molecular Weight510.37 g/mol
Exact Mass509.09
IUPAC Name4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn12
InChIInChI=1S/C24H21BrFN5O2/c25-20-21(14-1-3-15(4-2-14)24(32)33)30-23-18(12-29-31(23)22(20)27)16-7-10-19(28-11-16)13-5-8-17(26)9-6-13/h5-12,14-15H,1-4,27H2,(H,32,33)
InChIKeyZJFPMLWGXHXTLK-UHFFFAOYSA-N
XLogP5.30
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70214224) is 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZJFPMLWGXHXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O2/c25-20-21(14-1-3-15(4-2-14)24(32)33)30-23-18(12-29-31(23)22(20)27)16-7-10-19(28-11-16)13-5-8-17(26)9-6-13/h5-12,14-15H,1-4,27H2,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 510.37 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70214224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).