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

C27H30BrFN6O3 — CID 88579219

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-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579219) has the molecular formula C27H30BrFN6O3 and a molecular weight of 585.48 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.

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
• PubChem CID: 88579219
• Molecular Formula: C27H30BrFN6O3
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.15
• 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
• SMILES: CC(C)(O)Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(F)C(=O)O)CC5)nc34)cn2)c1
• InChI: InChI=1S/C27H30BrFN6O3/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/h7-13,15-16,22,38H,3-6,14,30H2,1-2H3,(H,36,37)
• InChIKey: KVUWKJUWHFFYQL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 131.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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?

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 (CID 88579219) 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.

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?

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 is CC(C)(O)Cn1ccc(-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?

The InChIKey is KVUWKJUWHFFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN6O3/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/h7-13,15-16,22,38H,3-6,14,30H2,1-2H3,(H,36,37).

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-[1-(2-hydroxy-2-methylpropyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 585.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 88579219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).