N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C29H27F3N6O4 — CID 118172658

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C29H27F3N6O4/c1-2-42-24-16-22-20(15-23(24)34-27(40)21-9-6-10-25(33-21)29(30,31)32)17-38(35-22)18-26(39)36-11-13-37(14-12-36)28(41)19-7-4-3-5-8-19/h3-10,15-17H,2,11-14,18H2,1H3,(H,34,40)
InChIKeyMOBYRAYKCRVOFZ-UHFFFAOYSA-N
MW580.57 g/mol
LogP4.09
Rot. Bonds7

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172658) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172658
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C29H27F3N6O4/c1-2-42-24-16-22-20(15-23(24)34-27(40)21-9-6-10-25(33-21)29(30,31)32)17-38(35-22)18-26(39)36-11-13-37(14-12-36)28(41)19-7-4-3-5-8-19/h3-10,15-17H,2,11-14,18H2,1H3,(H,34,40)
InChIKeyMOBYRAYKCRVOFZ-UHFFFAOYSA-N
XLogP4.09
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 16755780
US9951086, Example 68
CID 118173098
5-(2-ethoxyethoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 57400556
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 137635364
N-[4-[4-[2-(2-(18F)fluoroethoxy)phenyl]piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 137649435
N-(2-aminophenyl)-5-[3-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypropoxy]pyridine-2-carboxamide
CID 145975596
7-Methoxy-1-[2-(4-morpholinyl)ethyl]-N-(phenyl-2-pyridinylmethyl)-1H-indazole-3-carboxamide
CID 10906799
4-(2,4-Difluoroanilino)-7-(2-methoxyethoxy)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 24757966
7-Ethoxy-4-(2-fluoro-5-methylanilino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 24759666
4-(2,5-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44570645
4-(2,4-Difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxamide
CID 44570689
4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571271

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172658) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CCOc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MOBYRAYKCRVOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-2-42-24-16-22-20(15-23(24)34-27(40)21-9-6-10-25(33-21)29(30,31)32)17-38(35-22)18-26(39)36-11-13-37(14-12-36)28(41)19-7-4-3-5-8-19/h3-10,15-17H,2,11-14,18H2,1H3,(H,34,40).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-ethoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).