N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide

C24H27F3N6O2 — CID 11598315

IUPACN-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCCCCCNC(=O)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C24H27F3N6O2/c1-2-3-6-11-28-22(34)19-16-33-20(29-19)9-10-21(30-33)31-12-14-32(15-13-31)23(35)17-7-4-5-8-18(17)24(25,26)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H,28,34)
InChIKeyHLNLHSIUBXRMAW-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.63
Rot. Bonds7

About N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide

N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 11598315) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID11598315
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC NameN-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCCCCCNC(=O)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C24H27F3N6O2/c1-2-3-6-11-28-22(34)19-16-33-20(29-19)9-10-21(30-33)31-12-14-32(15-13-31)23(35)17-7-4-5-8-18(17)24(25,26)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H,28,34)
InChIKeyHLNLHSIUBXRMAW-UHFFFAOYSA-N
XLogP3.63
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 11598315) is N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is CCCCCNC(=O)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1.
What is the InChIKey of N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is HLNLHSIUBXRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-2-3-6-11-28-22(34)19-16-33-20(29-19)9-10-21(30-33)31-12-14-32(15-13-31)23(35)17-7-4-5-8-18(17)24(25,26)27/h4-5,7-10,16H,2-3,6,11-15H2,1H3,(H,28,34).
What are the key properties of N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 11598315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).