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

C31H24F3N5O2 — CID 134322486

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

(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322486) has the molecular formula C31H24F3N5O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134322486
• Molecular Formula: C31H24F3N5O2
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.19
• IUPAC Name: (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: N#Cc1ccccc1-c1c(F)c(NCC2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N
• InChI: InChI=1S/C31H24F3N5O2/c32-18-9-20-23(14-37-29(20)24(33)10-18)28-21(12-36)26(19-4-2-1-3-17(19)11-35)27(34)30(39-28)38-13-22-15-5-7-16(8-6-15)25(22)31(40)41/h1-4,9-10,14-16,22,25,37H,5-8,13H2,(H,38,39)(H,40,41)/t15?,16?,22?,25-/m1/s1
• InChIKey: IIZYYTDVHVFGMY-MTGZXCJISA-N
• XLogP: 6.61
• TPSA: 125.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322486) is (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

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

The canonical SMILES for (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1ccccc1-c1c(F)c(NCC2C3CCC(CC3)[C@H]2C(=O)O)nc(-c2c[nH]c3c(F)cc(F)cc23)c1C#N.

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

The InChIKey is IIZYYTDVHVFGMY-MTGZXCJISA-N. The full InChI is InChI=1S/C31H24F3N5O2/c32-18-9-20-23(14-37-29(20)24(33)10-18)28-21(12-36)26(19-4-2-1-3-17(19)11-35)27(34)30(39-28)38-13-22-15-5-7-16(8-6-15)25(22)31(40)41/h1-4,9-10,14-16,22,25,37H,5-8,13H2,(H,38,39)(H,40,41)/t15?,16?,22?,25-/m1/s1.

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

(2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[[5-cyano-4-(2-cyanophenyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).