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

C23H20BrFN6O2 — CID 46945540

IUPAC4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cncc(F)c4)nc3)cnn12
InChIInChI=1S/C23H20BrFN6O2/c24-19-20(12-1-3-13(4-2-12)23(32)33)30-22-17(11-29-31(22)21(19)26)14-5-6-18(28-9-14)15-7-16(25)10-27-8-15/h5-13H,1-4,26H2,(H,32,33)
InChIKeyKOEYMWDIMLZCMJ-UHFFFAOYSA-N
MW511.36 g/mol
LogP4.70
Rot. Bonds4

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

4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 46945540) has the molecular formula C23H20BrFN6O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID46945540
Molecular FormulaC23H20BrFN6O2
Molecular Weight511.36 g/mol
Exact Mass510.08
IUPAC Name4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cncc(F)c4)nc3)cnn12
InChIInChI=1S/C23H20BrFN6O2/c24-19-20(12-1-3-13(4-2-12)23(32)33)30-22-17(11-29-31(22)21(19)26)14-5-6-18(28-9-14)15-7-16(25)10-27-8-15/h5-13H,1-4,26H2,(H,32,33)
InChIKeyKOEYMWDIMLZCMJ-UHFFFAOYSA-N
XLogP4.70
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 46945540) is 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cncc(F)c4)nc3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KOEYMWDIMLZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN6O2/c24-19-20(12-1-3-13(4-2-12)23(32)33)30-22-17(11-29-31(22)21(19)26)14-5-6-18(28-9-14)15-7-16(25)10-27-8-15/h5-13H,1-4,26H2,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46945540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).