2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C26H23BrF2N4O2 — CID 90876041

IUPAC2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnc(-c4ccccc4)c(F)c3)cnn12
InChIInChI=1S/C26H23BrF2N4O2/c1-14-21(27)24(17-9-7-15(8-10-17)22(29)26(34)35)32-25-19(13-31-33(14)25)18-11-20(28)23(30-12-18)16-5-3-2-4-6-16/h2-6,11-13,15,17,22H,7-10H2,1H3,(H,34,35)
InChIKeyCKQZIKJNFUZXQM-UHFFFAOYSA-N
MW541.40 g/mol
LogP6.36
Rot. Bonds5

About 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 90876041) has the molecular formula C26H23BrF2N4O2 and a molecular weight of 541.40 g/mol. Its IUPAC name is 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID90876041
Molecular FormulaC26H23BrF2N4O2
Molecular Weight541.40 g/mol
Exact Mass540.10
IUPAC Name2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnc(-c4ccccc4)c(F)c3)cnn12
InChIInChI=1S/C26H23BrF2N4O2/c1-14-21(27)24(17-9-7-15(8-10-17)22(29)26(34)35)32-25-19(13-31-33(14)25)18-11-20(28)23(30-12-18)16-5-3-2-4-6-16/h2-6,11-13,15,17,22H,7-10H2,1H3,(H,34,35)
InChIKeyCKQZIKJNFUZXQM-UHFFFAOYSA-N
XLogP6.36
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 90876041) is 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Cc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3cnc(-c4ccccc4)c(F)c3)cnn12.
What is the InChIKey of 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is CKQZIKJNFUZXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF2N4O2/c1-14-21(27)24(17-9-7-15(8-10-17)22(29)26(34)35)32-25-19(13-31-33(14)25)18-11-20(28)23(30-12-18)16-5-3-2-4-6-16/h2-6,11-13,15,17,22H,7-10H2,1H3,(H,34,35).
What are the key properties of 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 541.40 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-3-(5-fluoro-6-phenyl-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 90876041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).