3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole

C16H10Cl2F6N4O — CID 164578593

IUPAC3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole
SMILESFC(F)(F)CCCn1nc(Cl)c2c(C(F)(F)F)ccc(Oc3ncc(Cl)cn3)c21
InChIInChI=1S/C16H10Cl2F6N4O/c17-8-6-25-14(26-7-8)29-10-3-2-9(16(22,23)24)11-12(10)28(27-13(11)18)5-1-4-15(19,20)21/h2-3,6-7H,1,4-5H2
InChIKeyUWVHRIRJSXYGPZ-UHFFFAOYSA-N
MW459.18 g/mol
LogP6.29
Rot. Bonds5

About 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole

3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole (PubChem CID 164578593) has the molecular formula C16H10Cl2F6N4O and a molecular weight of 459.18 g/mol. Its IUPAC name is 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole
PubChem CID164578593
Molecular FormulaC16H10Cl2F6N4O
Molecular Weight459.18 g/mol
Exact Mass458.01
IUPAC Name3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole
SMILESFC(F)(F)CCCn1nc(Cl)c2c(C(F)(F)F)ccc(Oc3ncc(Cl)cn3)c21
InChIInChI=1S/C16H10Cl2F6N4O/c17-8-6-25-14(26-7-8)29-10-3-2-9(16(22,23)24)11-12(10)28(27-13(11)18)5-1-4-15(19,20)21/h2-3,6-7H,1,4-5H2
InChIKeyUWVHRIRJSXYGPZ-UHFFFAOYSA-N
XLogP6.29
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.18
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole?
The IUPAC name of 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole (CID 164578593) is 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole.
What is the SMILES notation for 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole?
The canonical SMILES for 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole is FC(F)(F)CCCn1nc(Cl)c2c(C(F)(F)F)ccc(Oc3ncc(Cl)cn3)c21.
What is the InChIKey of 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole?
The InChIKey is UWVHRIRJSXYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F6N4O/c17-8-6-25-14(26-7-8)29-10-3-2-9(16(22,23)24)11-12(10)28(27-13(11)18)5-1-4-15(19,20)21/h2-3,6-7H,1,4-5H2.
What are the key properties of 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole?
3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole has a molecular weight of 459.18 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(5-chloropyrimidin-2-yl)oxy-1-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)indazole is sourced from PubChem (CID 164578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).