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

C26H25F3N4O2 — CID 142295820

IUPAC3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CC1=C(c2c[nH]c3c(F)cc(F)cc23)NC(NC2C3CCC(CC3)C2C(=O)O)C(F)=C1C1CC1
InChIInChI=1S/C26H25F3N4O2/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/h7-8,10-13,20,22,25,31-33H,1-6H2,(H,34,35)
InChIKeyXWKBYYTVODXXFH-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.72
Rot. Bonds5

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

3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142295820) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142295820
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CC1=C(c2c[nH]c3c(F)cc(F)cc23)NC(NC2C3CCC(CC3)C2C(=O)O)C(F)=C1C1CC1
InChIInChI=1S/C26H25F3N4O2/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/h7-8,10-13,20,22,25,31-33H,1-6H2,(H,34,35)
InChIKeyXWKBYYTVODXXFH-UHFFFAOYSA-N
XLogP4.72
TPSA100.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]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-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142295820) is 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#CC1=C(c2c[nH]c3c(F)cc(F)cc23)NC(NC2C3CCC(CC3)C2C(=O)O)C(F)=C1C1CC1.
What is the InChIKey of 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is XWKBYYTVODXXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/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/h7-8,10-13,20,22,25,31-33H,1-6H2,(H,34,35).
What are the key properties of 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-4-cyclopropyl-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-1,2-dihydropyridin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142295820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).