N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C26H21F3N6O3 — CID 118172538

IUPACN-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(c4ccccc4)C(=O)C3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H21F3N6O3/c27-26(28,29)22-8-4-7-21(31-22)25(38)30-18-9-10-20-17(13-18)14-34(32-20)16-23(36)33-11-12-35(24(37)15-33)19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-16H2,(H,30,38)
InChIKeyOTNRNGWLYJDRMY-UHFFFAOYSA-N
MW522.49 g/mol
LogP3.58
Rot. Bonds5

About N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172538) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172538
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC NameN-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(c4ccccc4)C(=O)C3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H21F3N6O3/c27-26(28,29)22-8-4-7-21(31-22)25(38)30-18-9-10-20-17(13-18)14-34(32-20)16-23(36)33-11-12-35(24(37)15-33)19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-16H2,(H,30,38)
InChIKeyOTNRNGWLYJDRMY-UHFFFAOYSA-N
XLogP3.58
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172538) is N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(c4ccccc4)C(=O)C3)cc2c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OTNRNGWLYJDRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c27-26(28,29)22-8-4-7-21(31-22)25(38)30-18-9-10-20-17(13-18)14-34(32-20)16-23(36)33-11-12-35(24(37)15-33)19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-16H2,(H,30,38).
What are the key properties of N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).