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

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

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Related Compounds

(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
US10030027, Example 22A
CID 129242619
US10030027, Example 114A
CID 129242650
US10030027, Example 17AB
CID 129242745
US10030027, Example 116A
CID 129242834
US10030027, Example 21B
CID 129242977
US10030027, Example 148A
CID 129242994
US10030027, Example 15B
CID 129243323
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
6-[4-(4-Bromophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600806

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).