3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H28F2N8O3 — CID 138746380

About 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746380) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138746380
• Molecular Formula: C27H28F2N8O3
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.23
• IUPAC Name: 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)(C(N)=O)n1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
• InChI: InChI=1S/C27H28F2N8O3/c1-27(2,26(30)40)37-11-14(8-33-37)21-19(29)24(34-20-13-5-3-12(4-6-13)18(20)25(38)39)36-23(35-21)17-10-32-22-16(17)7-15(28)9-31-22/h7-13,18,20H,3-6H2,1-2H3,(H2,30,40)(H,31,32)(H,38,39)(H,34,35,36)
• InChIKey: ZSAZNIAVYFGWGN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746380) is 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C(N)=O)n1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1.

What is the InChIKey of 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is ZSAZNIAVYFGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-27(2,26(30)40)37-11-14(8-33-37)21-19(29)24(34-20-13-5-3-12(4-6-13)18(20)25(38)39)36-23(35-21)17-10-32-22-16(17)7-15(28)9-31-22/h7-13,18,20H,3-6H2,1-2H3,(H2,30,40)(H,31,32)(H,38,39)(H,34,35,36).

What are the key properties of 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 550.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-(1-amino-2-methyl-1-oxopropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).