N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide

C24H19ClF3N7O2 — CID 11642251

IUPACN-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C24H19ClF3N7O2/c25-15-5-6-19(29-13-15)31-22(36)18-14-35-20(30-18)7-8-21(32-35)33-9-11-34(12-10-33)23(37)16-3-1-2-4-17(16)24(26,27)28/h1-8,13-14H,9-12H2,(H,29,31,36)
InChIKeyPMFPUIKGZQZPBB-UHFFFAOYSA-N
MW529.91 g/mol
LogP4.01
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide

N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 11642251) has the molecular formula C24H19ClF3N7O2 and a molecular weight of 529.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID11642251
Molecular FormulaC24H19ClF3N7O2
Molecular Weight529.91 g/mol
Exact Mass529.12
IUPAC NameN-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C24H19ClF3N7O2/c25-15-5-6-19(29-13-15)31-22(36)18-14-35-20(30-18)7-8-21(32-35)33-9-11-34(12-10-33)23(37)16-3-1-2-4-17(16)24(26,27)28/h1-8,13-14H,9-12H2,(H,29,31,36)
InChIKeyPMFPUIKGZQZPBB-UHFFFAOYSA-N
XLogP4.01
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 11642251) is N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is O=C(Nc1ccc(Cl)cn1)c1cn2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc2n1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is PMFPUIKGZQZPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O2/c25-15-5-6-19(29-13-15)31-22(36)18-14-35-20(30-18)7-8-21(32-35)33-9-11-34(12-10-33)23(37)16-3-1-2-4-17(16)24(26,27)28/h1-8,13-14H,9-12H2,(H,29,31,36).
What are the key properties of N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 529.91 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 11642251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).