2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C30H27FN4O2 — CID 58173416

IUPAC2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C30H27FN4O2/c31-24-13-11-20(12-14-24)27-28(21-7-5-18(6-8-21)15-26(36)37)34-30-25(17-33-35(30)29(27)32)23-10-9-19-3-1-2-4-22(19)16-23/h1-4,9-14,16-18,21H,5-8,15,32H2,(H,36,37)
InChIKeyZHRWGSVSDIKPAU-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.69
Rot. Bonds5

About 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 58173416) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID58173416
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Name2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C30H27FN4O2/c31-24-13-11-20(12-14-24)27-28(21-7-5-18(6-8-21)15-26(36)37)34-30-25(17-33-35(30)29(27)32)23-10-9-19-3-1-2-4-22(19)16-23/h1-4,9-14,16-18,21H,5-8,15,32H2,(H,36,37)
InChIKeyZHRWGSVSDIKPAU-UHFFFAOYSA-N
XLogP6.69
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 58173416) is 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is Nc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is ZHRWGSVSDIKPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2/c31-24-13-11-20(12-14-24)27-28(21-7-5-18(6-8-21)15-26(36)37)34-30-25(17-33-35(30)29(27)32)23-10-9-19-3-1-2-4-22(19)16-23/h1-4,9-14,16-18,21H,5-8,15,32H2,(H,36,37).
What are the key properties of 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-(4-fluorophenyl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 58173416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).