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

C26H24FN5O3 — CID 56848897

IUPAC4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H24FN5O3/c1-15(33)21-22(17-9-11-26(27,12-10-17)25(34)35)31-24-19(14-30-32(24)23(21)28)18-7-8-20(29-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12,28H2,1H3,(H,34,35)
InChIKeyCHCPUDRBFHNRNM-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.69
Rot. Bonds5

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

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 56848897) 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
PubChem CID56848897
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C26H24FN5O3/c1-15(33)21-22(17-9-11-26(27,12-10-17)25(34)35)31-24-19(14-30-32(24)23(21)28)18-7-8-20(29-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12,28H2,1H3,(H,34,35)
InChIKeyCHCPUDRBFHNRNM-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid (CID 56848897) is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(F)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is CHCPUDRBFHNRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-15(33)21-22(17-9-11-26(27,12-10-17)25(34)35)31-24-19(14-30-32(24)23(21)28)18-7-8-20(29-13-18)16-5-3-2-4-6-16/h2-8,13-14,17H,9-12,28H2,1H3,(H,34,35).
What are the key properties of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 4.69, 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 56848897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).