5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one

C30H32F3N7O2 — CID 146781813

IUPAC5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)N6CCCC6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H32F3N7O2/c31-30(32,33)9-6-26(41)15-21-4-3-5-22(14-21)27-19-34-28-16-23(17-36-40(27)28)24-18-35-39(20-24)25-7-12-38(13-8-25)29(42)37-10-1-2-11-37/h3-5,14,16-20,25H,1-2,6-13,15H2
InChIKeyRTUZTLJWZDZGPJ-UHFFFAOYSA-N
MW579.63 g/mol
LogP5.57
Rot. Bonds7

About 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one

5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (PubChem CID 146781813) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
PubChem CID146781813
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)N6CCCC6)CC5)c4)cnn23)c1
InChIInChI=1S/C30H32F3N7O2/c31-30(32,33)9-6-26(41)15-21-4-3-5-22(14-21)27-19-34-28-16-23(17-36-40(27)28)24-18-35-39(20-24)25-7-12-38(13-8-25)29(42)37-10-1-2-11-37/h3-5,14,16-20,25H,1-2,6-13,15H2
InChIKeyRTUZTLJWZDZGPJ-UHFFFAOYSA-N
XLogP5.57
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one with MolForge

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Related Compounds

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
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
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
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 26
CID 91895718

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (CID 146781813) is 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)N6CCCC6)CC5)c4)cnn23)c1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The InChIKey is RTUZTLJWZDZGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c31-30(32,33)9-6-26(41)15-21-4-3-5-22(14-21)27-19-34-28-16-23(17-36-40(27)28)24-18-35-39(20-24)25-7-12-38(13-8-25)29(42)37-10-1-2-11-37/h3-5,14,16-20,25H,1-2,6-13,15H2.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one has a molecular weight of 579.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 146781813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).