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

C27H21F3N4O3 — CID 134322330

IUPAC3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C27H21F3N4O3/c28-14-8-15-17(11-32-25(15)18(29)9-14)24-16(10-31)21(19-2-1-7-37-19)22(30)26(34-24)33-23-13-5-3-12(4-6-13)20(23)27(35)36/h1-2,7-9,11-13,20,23,32H,3-6H2,(H,33,34)(H,35,36)
InChIKeyOICFDEYLYMXYCZ-UHFFFAOYSA-N
MW506.48 g/mol
LogP6.08
Rot. Bonds5

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

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322330) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322330
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C27H21F3N4O3/c28-14-8-15-17(11-32-25(15)18(29)9-14)24-16(10-31)21(19-2-1-7-37-19)22(30)26(34-24)33-23-13-5-3-12(4-6-13)20(23)27(35)36/h1-2,7-9,11-13,20,23,32H,3-6H2,(H,33,34)(H,35,36)
InChIKeyOICFDEYLYMXYCZ-UHFFFAOYSA-N
XLogP6.08
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-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-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322330) is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2c[nH]c3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccco1.
What is the InChIKey of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is OICFDEYLYMXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c28-14-8-15-17(11-32-25(15)18(29)9-14)24-16(10-31)21(19-2-1-7-37-19)22(30)26(34-24)33-23-13-5-3-12(4-6-13)20(23)27(35)36/h1-2,7-9,11-13,20,23,32H,3-6H2,(H,33,34)(H,35,36).
What are the key properties of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 506.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).