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

C26H20F3N5O3 — CID 134322771

IUPAC3-[[5-cyano-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2[nH]nc3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C26H20F3N5O3/c27-13-8-14-22(16(28)9-13)33-34-24(14)23-15(10-30)19(17-2-1-7-37-17)20(29)25(32-23)31-21-12-5-3-11(4-6-12)18(21)26(35)36/h1-2,7-9,11-12,18,21H,3-6H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyVYTAKEYJFAYHKK-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.48
Rot. Bonds5

About 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134322771) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134322771
Molecular FormulaC26H20F3N5O3
Molecular Weight507.47 g/mol
Exact Mass507.15
IUPAC Name3-[[5-cyano-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1c(-c2[nH]nc3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c(F)c1-c1ccco1
InChIInChI=1S/C26H20F3N5O3/c27-13-8-14-22(16(28)9-13)33-34-24(14)23-15(10-30)19(17-2-1-7-37-17)20(29)25(32-23)31-21-12-5-3-11(4-6-12)18(21)26(35)36/h1-2,7-9,11-12,18,21H,3-6H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyVYTAKEYJFAYHKK-UHFFFAOYSA-N
XLogP5.48
TPSA127.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-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-2H-indazol-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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134322771) is 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-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-2H-indazol-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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1c(-c2[nH]nc3c(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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VYTAKEYJFAYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3/c27-13-8-14-22(16(28)9-13)33-34-24(14)23-15(10-30)19(17-2-1-7-37-17)20(29)25(32-23)31-21-12-5-3-11(4-6-12)18(21)26(35)36/h1-2,7-9,11-12,18,21H,3-6H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-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-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 507.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-4-(furan-2-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134322771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).