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

C33H25F3N4O2 — CID 138737161

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

(2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138737161) has the molecular formula C33H25F3N4O2 and a molecular weight of 566.58 g/mol. Its IUPAC name is (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138737161
• Molecular Formula: C33H25F3N4O2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.19
• IUPAC Name: (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-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)c1-c1ccc2ccccc2c1
• InChI: InChI=1S/C33H25F3N4O2/c34-21-12-22-24(15-38-31(22)25(35)13-21)30-23(14-37)26(20-10-5-16-3-1-2-4-19(16)11-20)28(36)32(40-30)39-29-18-8-6-17(7-9-18)27(29)33(41)42/h1-5,10-13,15,17-18,27,29,38H,6-9H2,(H,39,40)(H,41,42)/t17?,18?,27-,29-/m1/s1
• InChIKey: VQMBGEADGHTGNK-BPADOCPUSA-N
• XLogP: 7.64
• TPSA: 101.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138737161) is (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-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)c1-c1ccc2ccccc2c1.

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

The InChIKey is VQMBGEADGHTGNK-BPADOCPUSA-N. The full InChI is InChI=1S/C33H25F3N4O2/c34-21-12-22-24(15-38-31(22)25(35)13-21)30-23(14-37)26(20-10-5-16-3-1-2-4-19(16)11-20)28(36)32(40-30)39-29-18-8-6-17(7-9-18)27(29)33(41)42/h1-5,10-13,15,17-18,27,29,38H,6-9H2,(H,39,40)(H,41,42)/t17?,18?,27-,29-/m1/s1.

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

(2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 7.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-naphthalen-2-yl-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138737161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).