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

C₂₉H₂₃F₃N₄O₂ — CID 134322499

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

(2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322499) has the molecular formula C₂₉H₂₃F₃N₄O₂ and a molecular weight of 516.52 g/mol. Its IUPAC name is (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322499
• Molecular Formula: C₂₉H₂₃F₃N₄O₂
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.18
• IUPAC Name: (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)[C@H]2C(=O)O)c(F)c1-c1ccccc1
• InChI: InChI=1S/C29H23F3N4O2/c30-17-10-18-20(13-34-27(18)21(31)11-17)26-19(12-33)22(14-4-2-1-3-5-14)24(32)28(36-26)35-25-16-8-6-15(7-9-16)23(25)29(37)38/h1-5,10-11,13,15-16,23,25,34H,6-9H2,(H,35,36)(H,37,38)/t15?,16?,23-,25?/m1/s1
• InChIKey: FSUDHFKAEIACJZ-WLWOHWMBSA-N
• XLogP: 6.49
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322499) is (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)[C@H]2C(=O)O)c(F)c1-c1ccccc1.

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

The InChIKey is FSUDHFKAEIACJZ-WLWOHWMBSA-N. The full InChI is InChI=1S/C29H23F3N4O2/c30-17-10-18-20(13-34-27(18)21(31)11-17)26-19(12-33)22(14-4-2-1-3-5-14)24(32)28(36-26)35-25-16-8-6-15(7-9-16)23(25)29(37)38/h1-5,10-11,13,15-16,23,25,34H,6-9H2,(H,35,36)(H,37,38)/t15?,16?,23-,25?/m1/s1.

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

(2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 516.52 g/mol, XLogP of 6.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-phenyl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134322499 — identifiers, structure, computed properties (public domain)

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