N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H27F3N4O4 — CID 154970218

IUPACN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC4CCOC4)cc3n2)C1
InChIInChI=1S/C25H27F3N4O4/c1-24(2,34)15-9-16(10-15)32-12-14-8-20(21(11-19(14)31-32)36-17-6-7-35-13-17)30-23(33)18-4-3-5-22(29-18)25(26,27)28/h3-5,8,11-12,15-17,34H,6-7,9-10,13H2,1-2H3,(H,30,33)
InChIKeyCGWHHDOQOGEUCK-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.59
Rot. Bonds6

About N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 154970218) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID154970218
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC4CCOC4)cc3n2)C1
InChIInChI=1S/C25H27F3N4O4/c1-24(2,34)15-9-16(10-15)32-12-14-8-20(21(11-19(14)31-32)36-17-6-7-35-13-17)30-23(33)18-4-3-5-22(29-18)25(26,27)28/h3-5,8,11-12,15-17,34H,6-7,9-10,13H2,1-2H3,(H,30,33)
InChIKeyCGWHHDOQOGEUCK-UHFFFAOYSA-N
XLogP4.59
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 154970218) is N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)C1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC4CCOC4)cc3n2)C1.
What is the InChIKey of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is CGWHHDOQOGEUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-24(2,34)15-9-16(10-15)32-12-14-8-20(21(11-19(14)31-32)36-17-6-7-35-13-17)30-23(33)18-4-3-5-22(29-18)25(26,27)28/h3-5,8,11-12,15-17,34H,6-7,9-10,13H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-(oxolan-3-yloxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 154970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).