N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H27F3N6O3 — CID 118172436

IUPACN-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-24(2,3)23(37)33-11-9-32(10-12-33)21(35)15-34-14-16-13-17(7-8-18(16)31-34)29-22(36)19-5-4-6-20(30-19)25(26,27)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,36)
InChIKeyMPYAMAKSAMSVOM-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.42
Rot. Bonds4

About N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172436) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172436
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC NameN-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-24(2,3)23(37)33-11-9-32(10-12-33)21(35)15-34-14-16-13-17(7-8-18(16)31-34)29-22(36)19-5-4-6-20(30-19)25(26,27)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,36)
InChIKeyMPYAMAKSAMSVOM-UHFFFAOYSA-N
XLogP3.42
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172436) is N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(C)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.
What is the InChIKey of N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MPYAMAKSAMSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-24(2,3)23(37)33-11-9-32(10-12-33)21(35)15-34-14-16-13-17(7-8-18(16)31-34)29-22(36)19-5-4-6-20(30-19)25(26,27)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,36).
What are the key properties of N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).