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

C99H102Br4F4N24O10 — CID 161239132

About 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 161239132) has the molecular formula C99H102Br4F4N24O10 and a molecular weight of 2186.69 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• PubChem CID: 161239132
• Molecular Formula: C99H102Br4F4N24O10
• Molecular Weight: 2186.69 g/mol
• Exact Mass: 2181.51
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• SMILES: CC(C)(O)Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)c1.COC1=NC(c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)=CC1.Cn1cccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cn1.[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)c1
• InChI: InChI=1S/C27H30BrFN6O3.C24H24BrFN6O3.2C24H24BrFN6O2/c1-27(2,38)14-34-10-9-18(13-34)20-8-7-17(11-31-20)19-12-32-35-24(30)21(28)23(33-25(19)35)16-5-3-15(4-6-16)22(29)26(36)37;1-35-18-9-8-17(30-18)16-7-6-14(10-28-16)15-11-29-32-22(27)19(25)21(31-23(15)32)13-4-2-12(3-5-13)20(26)24(33)34;1-31-9-8-16(12-31)18-7-6-15(10-28-18)17-11-29-32-22(27)19(25)21(30-23(17)32)14-4-2-13(3-5-14)20(26)24(33)34;1-31-10-2-3-18(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/h7-13,15-16,22,38H,3-6,14,30H2,1-2H3,(H,36,37);6-8,10-13,20H,2-5,9,27H2,1H3,(H,33,34);6-14,20H,2-5,27H2,1H3,(H,33,34);2-3,8-14,20H,4-7,27H2,1H3,(H,33,34)/i;;1D3
• InChIKey: UZTNQDJQRYHLJR-ASTPDCTMSA-N
• XLogP: 19.37
• TPSA: 482.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.69
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 161239132) is 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(C)(O)Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)c1.COC1=NC(c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)=CC1.Cn1cccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cn1.[2H]C([2H])([2H])n1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)c1.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The InChIKey is UZTNQDJQRYHLJR-ASTPDCTMSA-N. The full InChI is InChI=1S/C27H30BrFN6O3.C24H24BrFN6O3.2C24H24BrFN6O2/c1-27(2,38)14-34-10-9-18(13-34)20-8-7-17(11-31-20)19-12-32-35-24(30)21(28)23(33-25(19)35)16-5-3-15(4-6-16)22(29)26(36)37;1-35-18-9-8-17(30-18)16-7-6-14(10-28-16)15-11-29-32-22(27)19(25)21(31-23(15)32)13-4-2-12(3-5-13)20(26)24(33)34;1-31-9-8-16(12-31)18-7-6-15(10-28-18)17-11-29-32-22(27)19(25)21(30-23(17)32)14-4-2-13(3-5-14)20(26)24(33)34;1-31-10-2-3-18(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/h7-13,15-16,22,38H,3-6,14,30H2,1-2H3,(H,36,37);6-8,10-13,20H,2-5,9,27H2,1H3,(H,33,34);6-14,20H,2-5,27H2,1H3,(H,33,34);2-3,8-14,20H,4-7,27H2,1H3,(H,33,34)/i;;1D3;.

What are the key properties of 2-[4-[7-amino-6-bromo-3-[6-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 2186.69 g/mol, XLogP of 19.37, 23 rotatable bonds, 9 hydrogen bond donors, and 30 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)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-[6-(2-methoxy-3H-pyrrol-5-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;2-[4-[7-amino-6-bromo-3-[6-[1-(trideuteriomethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 161239132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).