4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole

C19H20BCl2F3N4O2 — CID 158120235

IUPAC4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole
SMILESClc1cc(Cl)ncn1.Cn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c21
InChIInChI=1S/C15H18BF3N2O2.C4H2Cl2N2/c1-13(2)14(3,4)23-16(22-13)10-6-9-8-20-21(5)12(9)11(7-10)15(17,18)19;5-3-1-4(6)8-2-7-3/h6-8H,1-5H3;1-2H
InChIKeyFRNCLZJWPAKXRJ-UHFFFAOYSA-N
MW475.11 g/mol
LogP4.67
Rot. Bonds1

About 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole

4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole (PubChem CID 158120235) has the molecular formula C19H20BCl2F3N4O2 and a molecular weight of 475.11 g/mol. Its IUPAC name is 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole
PubChem CID158120235
Molecular FormulaC19H20BCl2F3N4O2
Molecular Weight475.11 g/mol
Exact Mass474.10
IUPAC Name4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole
SMILESClc1cc(Cl)ncn1.Cn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c21
InChIInChI=1S/C15H18BF3N2O2.C4H2Cl2N2/c1-13(2)14(3,4)23-16(22-13)10-6-9-8-20-21(5)12(9)11(7-10)15(17,18)19;5-3-1-4(6)8-2-7-3/h6-8H,1-5H3;1-2H
InChIKeyFRNCLZJWPAKXRJ-UHFFFAOYSA-N
XLogP4.67
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10246456, Example 2
CID 140798204
2-[[3-(6-Chloropyrimidin-4-yl)-6-fluoro-5-(1-methylpyrazol-4-yl)indazol-2-yl]methoxy]ethyl-trimethylsilane
CID 90398391
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
CID 123641622
3-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole
CID 130206220
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(6-(trifluoromethyl)pyridin-2-yl)-1H-indazole
CID 137891010
5-Fluoro-1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 140798398
Ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole
CID 145002579
2-(2,6-diethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 145756054
5-(6-Chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole
CID 146498120
5-(6-Chloropyrimidin-4-yl)-7-fluoro-1-methylindazole
CID 146498276
5-(6-Chloropyrimidin-4-yl)-1-methyl-7-(trifluoromethyl)indazole
CID 146498305
5-(6-Chloropyrimidin-4-yl)-6-fluoro-1-methylindazole
CID 146498704

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole?
The IUPAC name of 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole (CID 158120235) is 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole is Clc1cc(Cl)ncn1.Cn1ncc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c21.
What is the InChIKey of 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole?
The InChIKey is FRNCLZJWPAKXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF3N2O2.C4H2Cl2N2/c1-13(2)14(3,4)23-16(22-13)10-6-9-8-20-21(5)12(9)11(7-10)15(17,18)19;5-3-1-4(6)8-2-7-3/h6-8H,1-5H3;1-2H.
What are the key properties of 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole?
4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole has a molecular weight of 475.11 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloropyrimidine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 158120235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).