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

C94H88Br4F4N24O8 — CID 159484760

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

bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid) (PubChem CID 159484760) has the molecular formula C94H88Br4F4N24O8 and a molecular weight of 2077.51 g/mol. Its IUPAC name is bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid).

Molecular Properties

• Compound Name: bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid)
• PubChem CID: 159484760
• Molecular Formula: C94H88Br4F4N24O8
• Molecular Weight: 2077.51 g/mol
• Exact Mass: 2072.39
• IUPAC Name: bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid)
• SMILES: Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12
• InChI: InChI=1S/2C24H22BrFN6O2.2C23H22BrFN6O2/c2*25-19-21(14-6-4-13(5-7-14)20(26)24(33)34)31-23-16(12-30-32(23)22(19)27)15-8-9-18(29-11-15)17-3-1-2-10-28-17;2*24-18-20(13-5-3-12(4-6-13)19(25)23(32)33)30-22-15(11-29-31(22)21(18)26)14-7-8-17(28-10-14)16-2-1-9-27-16/h2*1-3,8-14,20H,4-7,27H2,(H,33,34);2*1,7-13,19H,2-6,26H2,(H,32,33)
• InChIKey: LXLFCYLCTJPOEC-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 476.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.51
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid)?

The IUPAC name of bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid) (CID 159484760) is bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid).

What is the SMILES notation for bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid)?

The canonical SMILES for bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid) is Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccn4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.

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

The InChIKey is LXLFCYLCTJPOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22BrFN6O2.2C23H22BrFN6O2/c2*25-19-21(14-6-4-13(5-7-14)20(26)24(33)34)31-23-16(12-30-32(23)22(19)27)15-8-9-18(29-11-15)17-3-1-2-10-28-17;2*24-18-20(13-5-3-12(4-6-13)19(25)23(32)33)30-22-15(11-29-31(22)21(18)26)14-7-8-17(28-10-14)16-2-1-9-27-16/h2*1-3,8-14,20H,4-7,27H2,(H,33,34);2*1,7-13,19H,2-6,26H2,(H,32,33).

What are the key properties of bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid)?

bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid) has a molecular weight of 2077.51 g/mol, XLogP of 18.87, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[7-amino-6-bromo-3-(6-pyridin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid);bis(2-[4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid) is sourced from PubChem (CID 159484760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).