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

C27H23F3N6O2 — CID 142295738

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

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142295738) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 142295738
• Molecular Formula: C27H23F3N6O2
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#CC1=C(c2c[nH]c3c(F)cc(F)cc23)NC(NC2C3CCC(CC3)C2C(=O)O)C(F)=C1c1cncnc1
• InChI: InChI=1S/C27H23F3N6O2/c28-15-5-16-18(10-34-25(16)19(29)6-15)24-17(7-31)20(14-8-32-11-33-9-14)22(30)26(36-24)35-23-13-3-1-12(2-4-13)21(23)27(37)38/h5-6,8-13,21,23,26,34-36H,1-4H2,(H,37,38)
• InChIKey: CMAIOKCKXIWPIN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 126.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142295738) is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#CC1=C(c2c[nH]c3c(F)cc(F)cc23)NC(NC2C3CCC(CC3)C2C(=O)O)C(F)=C1c1cncnc1.

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

The InChIKey is CMAIOKCKXIWPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c28-15-5-16-18(10-34-25(16)19(29)6-15)24-17(7-31)20(14-8-32-11-33-9-14)22(30)26(36-24)35-23-13-3-1-12(2-4-13)21(23)27(37)38/h5-6,8-13,21,23,26,34-36H,1-4H2,(H,37,38).

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

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-pyrimidin-5-yl-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142295738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).