2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol

C21H18F3N5O — CID 164624976

IUPAC2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1[nH]nc2ccc(-c3cncc(NC(CO)c4cccc(C(F)(F)F)c4)n3)cc12
InChIInChI=1S/C21H18F3N5O/c1-12-16-8-14(5-6-17(16)29-28-12)18-9-25-10-20(26-18)27-19(11-30)13-3-2-4-15(7-13)21(22,23)24/h2-10,19,30H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyBDGFTFWHCLFPLU-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.49
Rot. Bonds5

About 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol

2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 164624976) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID164624976
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1[nH]nc2ccc(-c3cncc(NC(CO)c4cccc(C(F)(F)F)c4)n3)cc12
InChIInChI=1S/C21H18F3N5O/c1-12-16-8-14(5-6-17(16)29-28-12)18-9-25-10-20(26-18)27-19(11-30)13-3-2-4-15(7-13)21(22,23)24/h2-10,19,30H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyBDGFTFWHCLFPLU-UHFFFAOYSA-N
XLogP4.49
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol (CID 164624976) is 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol is Cc1[nH]nc2ccc(-c3cncc(NC(CO)c4cccc(C(F)(F)F)c4)n3)cc12.
What is the InChIKey of 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is BDGFTFWHCLFPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12-16-8-14(5-6-17(16)29-28-12)18-9-25-10-20(26-18)27-19(11-30)13-3-2-4-15(7-13)21(22,23)24/h2-10,19,30H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol?
2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 413.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 164624976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).