4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C23H27FN4O2 — CID 90982600

IUPAC4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(C2CCC(C(=O)O)CC2)nc2c(C3=CCCCC=CC(F)=C3)cnn2c1N
InChIInChI=1S/C23H27FN4O2/c1-14-20(15-8-10-16(11-9-15)23(29)30)27-22-19(13-26-28(22)21(14)25)17-6-4-2-3-5-7-18(24)12-17/h5-7,12-13,15-16H,2-4,8-11,25H2,1H3,(H,29,30)
InChIKeyOKEMYBZZTQLNPU-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.96
Rot. Bonds3

About 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 90982600) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID90982600
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(C2CCC(C(=O)O)CC2)nc2c(C3=CCCCC=CC(F)=C3)cnn2c1N
InChIInChI=1S/C23H27FN4O2/c1-14-20(15-8-10-16(11-9-15)23(29)30)27-22-19(13-26-28(22)21(14)25)17-6-4-2-3-5-7-18(24)12-17/h5-7,12-13,15-16H,2-4,8-11,25H2,1H3,(H,29,30)
InChIKeyOKEMYBZZTQLNPU-UHFFFAOYSA-N
XLogP4.96
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 90982600) is 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Cc1c(C2CCC(C(=O)O)CC2)nc2c(C3=CCCCC=CC(F)=C3)cnn2c1N.
What is the InChIKey of 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OKEMYBZZTQLNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-14-20(15-8-10-16(11-9-15)23(29)30)27-22-19(13-26-28(22)21(14)25)17-6-4-2-3-5-7-18(24)12-17/h5-7,12-13,15-16H,2-4,8-11,25H2,1H3,(H,29,30).
What are the key properties of 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 410.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-(8-fluorocyclonona-1,6,8-trien-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90982600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).