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

C26H24FN5O3 — CID 70217042

IUPAC4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C26H24FN5O3/c1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15/h6-13,16-17H,2-5,28H2,1H3,(H,34,35)
InChIKeyBDTIQQCUGGLCAB-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.74
Rot. Bonds5

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

4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70217042) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70217042
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N
InChIInChI=1S/C26H24FN5O3/c1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15/h6-13,16-17H,2-5,28H2,1H3,(H,34,35)
InChIKeyBDTIQQCUGGLCAB-UHFFFAOYSA-N
XLogP4.74
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70217042) is 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.
What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BDTIQQCUGGLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15/h6-13,16-17H,2-5,28H2,1H3,(H,34,35).
What are the key properties of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).