3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile

C41H27Br2F2N11O — CID 157343144

About 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile (PubChem CID 157343144) has the molecular formula C41H27Br2F2N11O and a molecular weight of 887.55 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile
• PubChem CID: 157343144
• Molecular Formula: C41H27Br2F2N11O
• Molecular Weight: 887.55 g/mol
• Exact Mass: 885.07
• IUPAC Name: 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile
• SMILES: Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.N#Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C21H14BrFN6O.C20H13BrFN5/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20;21-16-12-25-27-19(24-11-14-7-5-13(10-23)6-8-14)9-18(26-20(16)27)15-3-1-2-4-17(15)22/h1-9,11-12,24H,10H2;1-9,12,24H,11H2
• InChIKey: BGQGIQVSGUECIP-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 147.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.55
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile (CID 157343144) is 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile.

What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile is Fc1ccccc1-c1cc(NCc2ccc(-c3ncon3)cc2)n2ncc(Br)c2n1.N#Cc1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.

What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

The InChIKey is BGQGIQVSGUECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6O.C20H13BrFN5/c22-16-11-26-29-19(9-18(27-21(16)29)15-3-1-2-4-17(15)23)24-10-13-5-7-14(8-6-13)20-25-12-30-28-20;21-16-12-25-27-19(24-11-14-7-5-13(10-23)6-8-14)9-18(26-20(16)27)15-3-1-2-4-17(15)22/h1-9,11-12,24H,10H2;1-9,12,24H,11H2.

What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile?

3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile has a molecular weight of 887.55 g/mol, XLogP of 9.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-fluorophenyl)-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 157343144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).