6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid

C27H23F3N6O2 — CID 142295837

About 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid

6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142295837) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 142295837
• Molecular Formula: C27H23F3N6O2
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.18
• IUPAC Name: 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N)c(F)c1-c1cncnc1.O=C(O)C1CC2CCC1CC2
• InChI: InChI=1S/C18H9F3N6.C9H14O2/c19-9-1-10-12(6-26-17(10)13(20)2-9)16-11(3-22)14(15(21)18(23)27-16)8-4-24-7-25-5-8;10-9(11)8-5-6-1-3-7(8)4-2-6/h1-2,4-7,26H,(H2,23,27);6-8H,1-5H2,(H,10,11)
• InChIKey: TWEOGFQLJNVVNL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 141.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid (CID 142295837) is 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N)c(F)c1-c1cncnc1.O=C(O)C1CC2CCC1CC2.

What is the InChIKey of 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is TWEOGFQLJNVVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N6.C9H14O2/c19-9-1-10-12(6-26-17(10)13(20)2-9)16-11(3-22)14(15(21)18(23)27-16)8-4-24-7-25-5-8;10-9(11)8-5-6-1-3-7(8)4-2-6/h1-2,4-7,26H,(H2,23,27);6-8H,1-5H2,(H,10,11).

What are the key properties of 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid?

6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-4-pyrimidin-5-ylpyridine-3-carbonitrile;bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142295837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).