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

C18H17BrFN5O2 — CID 70215920

IUPAC4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12
InChIInChI=1S/C18H17BrFN5O2/c19-14-15(9-1-3-10(4-2-9)18(26)27)24-17-13(8-23-25(17)16(14)21)11-5-12(20)7-22-6-11/h5-10H,1-4,21H2,(H,26,27)
InChIKeyPKTBBNVMXHODSZ-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.63
Rot. Bonds3

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

4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70215920) has the molecular formula C18H17BrFN5O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70215920
Molecular FormulaC18H17BrFN5O2
Molecular Weight434.27 g/mol
Exact Mass433.05
IUPAC Name4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12
InChIInChI=1S/C18H17BrFN5O2/c19-14-15(9-1-3-10(4-2-9)18(26)27)24-17-13(8-23-25(17)16(14)21)11-5-12(20)7-22-6-11/h5-10H,1-4,21H2,(H,26,27)
InChIKeyPKTBBNVMXHODSZ-UHFFFAOYSA-N
XLogP3.63
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.63
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-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70215920) is 4-[7-amino-6-bromo-3-(5-fluoro-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-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cncc(F)c3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PKTBBNVMXHODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O2/c19-14-15(9-1-3-10(4-2-9)18(26)27)24-17-13(8-23-25(17)16(14)21)11-5-12(20)7-22-6-11/h5-10H,1-4,21H2,(H,26,27).
What are the key properties of 4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 434.27 g/mol, XLogP of 3.63, 3 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-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70215920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).