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

C28H24F3N5O2 — CID 134322791

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

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322791) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]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-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322791
• Molecular Formula: C28H24F3N5O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1ccc(-c2c(F)c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)c2C#N)c1
• InChI: InChI=1S/C28H24F3N5O2/c1-36-7-6-15(12-36)21-18(10-32)25(19-11-33-26-17(19)8-16(29)9-20(26)30)35-27(23(21)31)34-24-14-4-2-13(3-5-14)22(24)28(37)38/h6-9,11-14,22,24,33H,2-5H2,1H3,(H,34,35)(H,37,38)
• InChIKey: KBEHFXIFDIMUOJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 106.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]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-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322791) is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]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-(1-methylpyrrol-3-yl)-2-pyridinyl]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-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1ccc(-c2c(F)c(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)c2C#N)c1.

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

The InChIKey is KBEHFXIFDIMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-36-7-6-15(12-36)21-18(10-32)25(19-11-33-26-17(19)8-16(29)9-20(26)30)35-27(23(21)31)34-24-14-4-2-13(3-5-14)22(24)28(37)38/h6-9,11-14,22,24,33H,2-5H2,1H3,(H,34,35)(H,37,38).

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

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 519.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1-methylpyrrol-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).