2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide

C23H17F3N4OS — CID 22978048

IUPAC2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C23H17F3N4OS/c24-23(25,26)14-28-22(31)18-6-1-2-7-21(18)32-16-9-10-17-19(29-30-20(17)13-16)11-8-15-5-3-4-12-27-15/h1-13H,14H2,(H,28,31)(H,29,30)/b11-8+
InChIKeyMXPATMROCBLLHD-DHZHZOJOSA-N
MW454.48 g/mol
LogP5.57
Rot. Bonds6

About 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide

2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 22978048) has the molecular formula C23H17F3N4OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID22978048
Molecular FormulaC23H17F3N4OS
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C23H17F3N4OS/c24-23(25,26)14-28-22(31)18-6-1-2-7-21(18)32-16-9-10-17-19(29-30-20(17)13-16)11-8-15-5-3-4-12-27-15/h1-13H,14H2,(H,28,31)(H,29,30)/b11-8+
InChIKeyMXPATMROCBLLHD-DHZHZOJOSA-N
XLogP5.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 22978048) is 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MXPATMROCBLLHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H17F3N4OS/c24-23(25,26)14-28-22(31)18-6-1-2-7-21(18)32-16-9-10-17-19(29-30-20(17)13-16)11-8-15-5-3-4-12-27-15/h1-13H,14H2,(H,28,31)(H,29,30)/b11-8+.
What are the key properties of 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide?
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 454.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 22978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).