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

C27H27F3N6O3 — CID 157353929

IUPAC5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESCC(C(=O)N1CCOCC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H27F3N6O3/c1-18(26(38)34-7-9-39-10-8-34)35-17-22(15-32-35)21-13-25-31-16-24(36(25)33-14-21)20-4-2-3-19(11-20)12-23(37)5-6-27(28,29)30/h2-4,11,13-18H,5-10,12H2,1H3
InChIKeyBHVXLLMLHBIETM-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.13
Rot. Bonds8

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

5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (PubChem CID 157353929) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-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-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
PubChem CID157353929
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one
SMILESCC(C(=O)N1CCOCC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H27F3N6O3/c1-18(26(38)34-7-9-39-10-8-34)35-17-22(15-32-35)21-13-25-31-16-24(36(25)33-14-21)20-4-2-3-19(11-20)12-23(37)5-6-27(28,29)30/h2-4,11,13-18H,5-10,12H2,1H3
InChIKeyBHVXLLMLHBIETM-UHFFFAOYSA-N
XLogP4.13
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Tizaterkib
CID 129116690
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
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 66964555
(3S)-2-(2-methoxyethyl)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604219
CID 130363544
CID 130363544
(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
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 137348686
Pyrrolidinyl urea derivative 13
CID 71471488
(3R)-2-(2-methoxyethyl)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 137641993

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-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-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one (CID 157353929) is 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-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-morpholin-4-yl-1-oxopropan-2-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-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is CC(C(=O)N1CCOCC1)n1cc(-c2cnn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
The InChIKey is BHVXLLMLHBIETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-18(26(38)34-7-9-39-10-8-34)35-17-22(15-32-35)21-13-25-31-16-24(36(25)33-14-21)20-4-2-3-19(11-20)12-23(37)5-6-27(28,29)30/h2-4,11,13-18H,5-10,12H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one?
5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one has a molecular weight of 540.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[3-[7-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 157353929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).