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

C25H24FN5O3 — CID 163734089

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

3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 163734089) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 163734089
• Molecular Formula: C25H24FN5O3
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc2c(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccco4)n3)c[nH]c2n1
• InChI: InChI=1S/C25H24FN5O3/c1-12-4-9-15-16(11-27-22(15)28-12)23-30-21(17-3-2-10-34-17)19(26)24(31-23)29-20-14-7-5-13(6-8-14)18(20)25(32)33/h2-4,9-11,13-14,18,20H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)
• InChIKey: LCCMTYNPESNTRL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 163734089) is 3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc2c(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccco4)n3)c[nH]c2n1.

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

The InChIKey is LCCMTYNPESNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-12-4-9-15-16(11-27-22(15)28-12)23-30-21(17-3-2-10-34-17)19(26)24(31-23)29-20-14-7-5-13(6-8-14)18(20)25(32)33/h2-4,9-11,13-14,18,20H,5-8H2,1H3,(H,27,28)(H,32,33)(H,29,30,31).

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

3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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 461.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-6-(furan-2-yl)-2-(6-methyl-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 163734089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).