N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

C33H32F3N7O2 — CID 147176639

IUPACN-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCc6ccccc6)CC5)c4)cnn23)c1
InChIInChI=1S/C33H32F3N7O2/c34-33(35,36)12-9-29(44)16-24-7-4-8-25(15-24)30-21-37-31-17-26(19-40-43(30)31)27-20-39-42(22-27)28-10-13-41(14-11-28)32(45)38-18-23-5-2-1-3-6-23/h1-8,15,17,19-22,28H,9-14,16,18H2,(H,38,45)
InChIKeyBYTUTPVAGYJTGM-UHFFFAOYSA-N
MW615.66 g/mol
LogP6.26
Rot. Bonds9

About N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 147176639) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
PubChem CID147176639
Molecular FormulaC33H32F3N7O2
Molecular Weight615.66 g/mol
Exact Mass615.26
IUPAC NameN-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCc6ccccc6)CC5)c4)cnn23)c1
InChIInChI=1S/C33H32F3N7O2/c34-33(35,36)12-9-29(44)16-24-7-4-8-25(15-24)30-21-37-31-17-26(19-40-43(30)31)27-20-39-42(22-27)28-10-13-41(14-11-28)32(45)38-18-23-5-2-1-3-6-23/h1-8,15,17,19-22,28H,9-14,16,18H2,(H,38,45)
InChIKeyBYTUTPVAGYJTGM-UHFFFAOYSA-N
XLogP6.26
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
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3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58945732
US10399985, Example 31
CID 118278223
Jqez5
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4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024301
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024498
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (CID 147176639) is N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCc6ccccc6)CC5)c4)cnn23)c1.
What is the InChIKey of N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?
The InChIKey is BYTUTPVAGYJTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c34-33(35,36)12-9-29(44)16-24-7-4-8-25(15-24)30-21-37-31-17-26(19-40-43(30)31)27-20-39-42(22-27)28-10-13-41(14-11-28)32(45)38-18-23-5-2-1-3-6-23/h1-8,15,17,19-22,28H,9-14,16,18H2,(H,38,45).
What are the key properties of N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?
N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 615.66 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 147176639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).