4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide

C25H20ClF3N4OS — CID 175124432

IUPAC4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF3N4OS/c26-21-9-5-16(14-20(21)25(27,28)29)24(34)31-12-3-13-35-18-7-8-19-22(32-33-23(19)15-18)10-6-17-4-1-2-11-30-17/h1-2,4-11,14-15H,3,12-13H2,(H,31,34)(H,32,33)
InChIKeyFXRJDWKOEZZPLE-UHFFFAOYSA-N
MW516.98 g/mol
LogP6.71
Rot. Bonds8

About 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide (PubChem CID 175124432) has the molecular formula C25H20ClF3N4OS and a molecular weight of 516.98 g/mol. Its IUPAC name is 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide
PubChem CID175124432
Molecular FormulaC25H20ClF3N4OS
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H20ClF3N4OS/c26-21-9-5-16(14-20(21)25(27,28)29)24(34)31-12-3-13-35-18-7-8-19-22(32-33-23(19)15-18)10-6-17-4-1-2-11-30-17/h1-2,4-11,14-15H,3,12-13H2,(H,31,34)(H,32,33)
InChIKeyFXRJDWKOEZZPLE-UHFFFAOYSA-N
XLogP6.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide (CID 175124432) is 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide is O=C(NCCCSc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FXRJDWKOEZZPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4OS/c26-21-9-5-16(14-20(21)25(27,28)29)24(34)31-12-3-13-35-18-7-8-19-22(32-33-23(19)15-18)10-6-17-4-1-2-11-30-17/h1-2,4-11,14-15H,3,12-13H2,(H,31,34)(H,32,33).
What are the key properties of 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.98 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175124432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).