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

C26H29BrFN7O3 — CID 88579576

IUPAC2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)cn1
InChIInChI=1S/C26H29BrFN7O3/c1-26(2,38)13-34-12-17(10-31-34)19-8-7-16(9-30-19)18-11-32-35-23(29)20(27)22(33-24(18)35)15-5-3-14(4-6-15)21(28)25(36)37/h7-12,14-15,21,38H,3-6,13,29H2,1-2H3,(H,36,37)
InChIKeyYPIQFZMGJAJLMS-UHFFFAOYSA-N
MW586.47 g/mol
LogP4.47
Rot. Bonds7

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

2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579576) has the molecular formula C26H29BrFN7O3 and a molecular weight of 586.47 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579576
Molecular FormulaC26H29BrFN7O3
Molecular Weight586.47 g/mol
Exact Mass585.15
IUPAC Name2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)cn1
InChIInChI=1S/C26H29BrFN7O3/c1-26(2,38)13-34-12-17(10-31-34)19-8-7-16(9-30-19)18-11-32-35-23(29)20(27)22(33-24(18)35)15-5-3-14(4-6-15)21(28)25(36)37/h7-12,14-15,21,38H,3-6,13,29H2,1-2H3,(H,36,37)
InChIKeyYPIQFZMGJAJLMS-UHFFFAOYSA-N
XLogP4.47
TPSA144.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.47
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-(2-hydroxy-2-methylpropyl)pyrazol-4-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-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579576) is 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-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-(2-hydroxy-2-methylpropyl)pyrazol-4-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-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(C)(O)Cn1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)cn1.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is YPIQFZMGJAJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN7O3/c1-26(2,38)13-34-12-17(10-31-34)19-8-7-16(9-30-19)18-11-32-35-23(29)20(27)22(33-24(18)35)15-5-3-14(4-6-15)21(28)25(36)37/h7-12,14-15,21,38H,3-6,13,29H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 586.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).