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

C30H22F3N5O2 — CID 134322358

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

3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322358) has the molecular formula C30H22F3N5O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322358
• Molecular Formula: C30H22F3N5O2
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1ccccc1-c1c(F)c(NC2C3CCC(CC3)C2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N
• InChI: InChI=1S/C30H22F3N5O2/c31-17-9-19-21(13-36-28(19)22(32)10-17)27-20(12-35)24(18-4-2-1-3-16(18)11-34)25(33)29(38-27)37-26-15-7-5-14(6-8-15)23(26)30(39)40/h1-4,9-10,13-15,23,26,36H,5-8H2,(H,37,38)(H,39,40)
• InChIKey: INZHBIMLUJAAIP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 125.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322358) is 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1ccccc1-c1c(F)c(NC2C3CCC(CC3)C2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N.

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

The InChIKey is INZHBIMLUJAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O2/c31-17-9-19-21(13-36-28(19)22(32)10-17)27-20(12-35)24(18-4-2-1-3-16(18)11-34)25(33)29(38-27)37-26-15-7-5-14(6-8-15)23(26)30(39)40/h1-4,9-10,13-15,23,26,36H,5-8H2,(H,37,38)(H,39,40).

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

3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 541.53 g/mol, XLogP of 6.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).