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

C42H33F3N4O2 — CID 138693057

IUPAC3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(-n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(-c5ccccc5)cc4)c3C#N)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C42H33F3N4O2/c1-23-7-17-30(18-8-23)49-22-33(31-19-29(43)20-34(44)40(31)49)39-32(21-46)35(26-11-9-25(10-12-26)24-5-3-2-4-6-24)37(45)41(48-39)47-38-28-15-13-27(14-16-28)36(38)42(50)51/h2-12,17-20,22,27-28,36,38H,13-16H2,1H3,(H,47,48)(H,50,51)
InChIKeyIHFVXIICYPFYOM-UHFFFAOYSA-N
MW682.75 g/mol
LogP9.93
Rot. Bonds7

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

3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138693057) has the molecular formula C42H33F3N4O2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138693057
Molecular FormulaC42H33F3N4O2
Molecular Weight682.75 g/mol
Exact Mass682.26
IUPAC Name3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(-n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(-c5ccccc5)cc4)c3C#N)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C42H33F3N4O2/c1-23-7-17-30(18-8-23)49-22-33(31-19-29(43)20-34(44)40(31)49)39-32(21-46)35(26-11-9-25(10-12-26)24-5-3-2-4-6-24)37(45)41(48-39)47-38-28-15-13-27(14-16-28)36(38)42(50)51/h2-12,17-20,22,27-28,36,38H,13-16H2,1H3,(H,47,48)(H,50,51)
InChIKeyIHFVXIICYPFYOM-UHFFFAOYSA-N
XLogP9.93
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138693057) is 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(-n2cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c(F)c(-c4ccc(-c5ccccc5)cc4)c3C#N)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IHFVXIICYPFYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F3N4O2/c1-23-7-17-30(18-8-23)49-22-33(31-19-29(43)20-34(44)40(31)49)39-32(21-46)35(26-11-9-25(10-12-26)24-5-3-2-4-6-24)37(45)41(48-39)47-38-28-15-13-27(14-16-28)36(38)42(50)51/h2-12,17-20,22,27-28,36,38H,13-16H2,1H3,(H,47,48)(H,50,51).
What are the key properties of 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 682.75 g/mol, XLogP of 9.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-[5,7-difluoro-1-(4-methylphenyl)indol-3-yl]-3-fluoro-4-(4-phenylphenyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138693057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).