N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide

C32H35F3N6O2 — CID 117089243

IUPACN,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccc(-n3cc(CC(=O)NCc4cccc(C(F)(F)F)c4)c4ccccc43)nn2)C1
InChIInChI=1S/C32H35F3N6O2/c1-3-39(4-2)31(43)23-10-8-16-40(20-23)28-14-15-29(38-37-28)41-21-24(26-12-5-6-13-27(26)41)18-30(42)36-19-22-9-7-11-25(17-22)32(33,34)35/h5-7,9,11-15,17,21,23H,3-4,8,10,16,18-20H2,1-2H3,(H,36,42)
InChIKeyAJDWVAUQDWMERK-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.38
Rot. Bonds9

About N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide

N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 117089243) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID117089243
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC NameN,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccc(-n3cc(CC(=O)NCc4cccc(C(F)(F)F)c4)c4ccccc43)nn2)C1
InChIInChI=1S/C32H35F3N6O2/c1-3-39(4-2)31(43)23-10-8-16-40(20-23)28-14-15-29(38-37-28)41-21-24(26-12-5-6-13-27(26)41)18-30(42)36-19-22-9-7-11-25(17-22)32(33,34)35/h5-7,9,11-15,17,21,23H,3-4,8,10,16,18-20H2,1-2H3,(H,36,42)
InChIKeyAJDWVAUQDWMERK-UHFFFAOYSA-N
XLogP5.38
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-[6-[3-[2-oxo-2-(propylamino)ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide
CID 117089167
2-[1-[6-[(2-methylpyrazol-3-yl)amino]pyridazin-3-yl]indol-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 117093697
N-benzyl-6-[3-(diethylcarbamoyl)piperidin-1-yl]pyridine-2-carboxamide
CID 117094335
1-(1-butan-2-ylbenzimidazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 42880094
1-(6-chloropyridazin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 35440215
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 121118531
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-[3-(diethylcarbamoyl)piperidin-1-yl]-N-propylpyridine-4-carboxamide
CID 117090636
N-cyclopropyl-6-[3-(diethylcarbamoyl)piperidin-1-yl]pyridine-2-carboxamide
CID 117088957
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
(3S)-1-(3-phenoxypyrazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92897302
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide (CID 117089243) is N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2ccc(-n3cc(CC(=O)NCc4cccc(C(F)(F)F)c4)c4ccccc43)nn2)C1.
What is the InChIKey of N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is AJDWVAUQDWMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-3-39(4-2)31(43)23-10-8-16-40(20-23)28-14-15-29(38-37-28)41-21-24(26-12-5-6-13-27(26)41)18-30(42)36-19-22-9-7-11-25(17-22)32(33,34)35/h5-7,9,11-15,17,21,23H,3-4,8,10,16,18-20H2,1-2H3,(H,36,42).
What are the key properties of N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[6-[3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]indol-1-yl]pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117089243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).