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

C23H29BrFN5O4 — CID 91468951

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

2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 91468951) has the molecular formula C23H29BrFN5O4 and a molecular weight of 538.42 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• PubChem CID: 91468951
• Molecular Formula: C23H29BrFN5O4
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.14
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
• SMILES: COCCCOC1=NC=C(c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)CC1
• InChI: InChI=1S/C23H29BrFN5O4/c1-33-9-2-10-34-17-8-7-15(11-27-17)16-12-28-30-21(26)18(24)20(29-22(16)30)14-5-3-13(4-6-14)19(25)23(31)32/h11-14,19H,2-10,26H2,1H3,(H,31,32)
• InChIKey: XSZCURZPZWERGT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 124.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The IUPAC name of 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 91468951) is 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The canonical SMILES for 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is COCCCOC1=NC=C(c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)CC1.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

The InChIKey is XSZCURZPZWERGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN5O4/c1-33-9-2-10-34-17-8-7-15(11-27-17)16-12-28-30-21(26)18(24)20(29-22(16)30)14-5-3-13(4-6-14)19(25)23(31)32/h11-14,19H,2-10,26H2,1H3,(H,31,32).

What are the key properties of 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?

2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 538.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-amino-6-bromo-3-[2-(3-methoxypropoxy)-3,4-dihydropyridin-5-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 91468951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).