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

C24H21BrFN5O2 — CID 56848784

IUPAC4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H21BrFN5O2/c25-19-20(15-8-10-24(26,11-9-15)23(32)33)30-22-17(13-29-31(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,27H2,(H,32,33)
InChIKeyRALDPRNKXNWQLX-UHFFFAOYSA-N
MW510.37 g/mol
LogP5.25
Rot. Bonds4

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 56848784) 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
PubChem CID56848784
Molecular FormulaC24H21BrFN5O2
Molecular Weight510.37 g/mol
Exact Mass509.09
IUPAC Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H21BrFN5O2/c25-19-20(15-8-10-24(26,11-9-15)23(32)33)30-22-17(13-29-31(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,27H2,(H,32,33)
InChIKeyRALDPRNKXNWQLX-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid (CID 56848784) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is RALDPRNKXNWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O2/c25-19-20(15-8-10-24(26,11-9-15)23(32)33)30-22-17(13-29-31(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,27H2,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 510.37 g/mol, XLogP of 5.25, 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 56848784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).