7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole

C17H11ClF3IN6O — CID 163275969

IUPAC7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole
SMILESFC(F)(F)c1ccn(CCn2nc(I)c3cccc(Oc4ncc(Cl)cn4)c32)n1
InChIInChI=1S/C17H11ClF3IN6O/c18-10-8-23-16(24-9-10)29-12-3-1-2-11-14(12)28(26-15(11)22)7-6-27-5-4-13(25-27)17(19,20)21/h1-5,8-9H,6-7H2
InChIKeyWTFNFXUQXMAWQG-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.79
Rot. Bonds5

About 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole

7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole (PubChem CID 163275969) has the molecular formula C17H11ClF3IN6O and a molecular weight of 534.67 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole
PubChem CID163275969
Molecular FormulaC17H11ClF3IN6O
Molecular Weight534.67 g/mol
Exact Mass533.97
IUPAC Name7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole
SMILESFC(F)(F)c1ccn(CCn2nc(I)c3cccc(Oc4ncc(Cl)cn4)c32)n1
InChIInChI=1S/C17H11ClF3IN6O/c18-10-8-23-16(24-9-10)29-12-3-1-2-11-14(12)28(26-15(11)22)7-6-27-5-4-13(25-27)17(19,20)21/h1-5,8-9H,6-7H2
InChIKeyWTFNFXUQXMAWQG-UHFFFAOYSA-N
XLogP4.79
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole (CID 163275969) is 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole is FC(F)(F)c1ccn(CCn2nc(I)c3cccc(Oc4ncc(Cl)cn4)c32)n1.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole?
The InChIKey is WTFNFXUQXMAWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3IN6O/c18-10-8-23-16(24-9-10)29-12-3-1-2-11-14(12)28(26-15(11)22)7-6-27-5-4-13(25-27)17(19,20)21/h1-5,8-9H,6-7H2.
What are the key properties of 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole?
7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole has a molecular weight of 534.67 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)oxy-3-iodo-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]indazole is sourced from PubChem (CID 163275969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).