2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C24H24BrFN6O2 — CID 88579218

IUPAC2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCn1cccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cn1
InChIInChI=1S/C24H24BrFN6O2/c1-31-10-2-3-18(31)17-9-8-15(11-28-17)16-12-29-32-22(27)19(25)21(30-23(16)32)14-6-4-13(5-7-14)20(26)24(33)34/h2-3,8-14,20H,4-7,27H2,1H3,(H,33,34)
InChIKeyWLKNWWHYXIZUGK-UHFFFAOYSA-N
MW527.40 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579218) has the molecular formula C24H24BrFN6O2 and a molecular weight of 527.40 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579218
Molecular FormulaC24H24BrFN6O2
Molecular Weight527.40 g/mol
Exact Mass526.11
IUPAC Name2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCn1cccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cn1
InChIInChI=1S/C24H24BrFN6O2/c1-31-10-2-3-18(31)17-9-8-15(11-28-17)16-12-29-32-22(27)19(25)21(30-23(16)32)14-6-4-13(5-7-14)20(26)24(33)34/h2-3,8-14,20H,4-7,27H2,1H3,(H,33,34)
InChIKeyWLKNWWHYXIZUGK-UHFFFAOYSA-N
XLogP4.84
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579218) is 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Cn1cccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cn1.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is WLKNWWHYXIZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6O2/c1-31-10-2-3-18(31)17-9-8-15(11-28-17)16-12-29-32-22(27)19(25)21(30-23(16)32)14-6-4-13(5-7-14)20(26)24(33)34/h2-3,8-14,20H,4-7,27H2,1H3,(H,33,34).
What are the key properties of 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 527.40 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).