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

C26H23F3N4O2 — CID 134322432

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

(2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322432) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (2S,3S)-3-[[5-cyano-4-cyclopropyl-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: (2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322432
• Molecular Formula: C26H23F3N4O2
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.18
• IUPAC Name: (2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1C1CC1
• InChI: InChI=1S/C26H23F3N4O2/c27-14-7-15-17(10-31-24(15)18(28)8-14)23-16(9-30)19(11-1-2-11)21(29)25(33-23)32-22-13-5-3-12(4-6-13)20(22)26(34)35/h7-8,10-13,20,22,31H,1-6H2,(H,32,33)(H,34,35)/t12?,13?,20-,22-/m0/s1
• InChIKey: CIMIWKVZKYXHJZ-FQTASFMMSA-N
• XLogP: 5.70
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-cyano-4-cyclopropyl-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 (2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322432) is (2S,3S)-3-[[5-cyano-4-cyclopropyl-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 (2S,3S)-3-[[5-cyano-4-cyclopropyl-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 (2S,3S)-3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(F)c1C1CC1.

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

The InChIKey is CIMIWKVZKYXHJZ-FQTASFMMSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c27-14-7-15-17(10-31-24(15)18(28)8-14)23-16(9-30)19(11-1-2-11)21(29)25(33-23)32-22-13-5-3-12(4-6-13)20(22)26(34)35/h7-8,10-13,20,22,31H,1-6H2,(H,32,33)(H,34,35)/t12?,13?,20-,22-/m0/s1.

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

(2S,3S)-3-[[5-cyano-4-cyclopropyl-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 480.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-cyano-4-cyclopropyl-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 134322432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).