N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide

C28H26F2N4O — CID 68750859

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1cc(-c2ccc3[nH]ncc3c2)ccc1F)C1CN2CCC1CC2
InChIInChI=1S/C28H26F2N4O/c29-24-5-1-19(2-6-24)28(35)34(27-17-33-11-9-18(27)10-12-33)16-23-14-20(3-7-25(23)30)21-4-8-26-22(13-21)15-31-32-26/h1-8,13-15,18,27H,9-12,16-17H2,(H,31,32)
InChIKeyTTZQXLJHCSCCSX-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.24
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide (PubChem CID 68750859) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide
PubChem CID68750859
Molecular FormulaC28H26F2N4O
Molecular Weight472.54 g/mol
Exact Mass472.21
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(Cc1cc(-c2ccc3[nH]ncc3c2)ccc1F)C1CN2CCC1CC2
InChIInChI=1S/C28H26F2N4O/c29-24-5-1-19(2-6-24)28(35)34(27-17-33-11-9-18(27)10-12-33)16-23-14-20(3-7-25(23)30)21-4-8-26-22(13-21)15-31-32-26/h1-8,13-15,18,27H,9-12,16-17H2,(H,31,32)
InChIKeyTTZQXLJHCSCCSX-UHFFFAOYSA-N
XLogP5.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide (CID 68750859) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide is O=C(c1ccc(F)cc1)N(Cc1cc(-c2ccc3[nH]ncc3c2)ccc1F)C1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide?
The InChIKey is TTZQXLJHCSCCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O/c29-24-5-1-19(2-6-24)28(35)34(27-17-33-11-9-18(27)10-12-33)16-23-14-20(3-7-25(23)30)21-4-8-26-22(13-21)15-31-32-26/h1-8,13-15,18,27H,9-12,16-17H2,(H,31,32).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide has a molecular weight of 472.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 68750859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).