4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one

C23H21ClF3N5O3 — CID 169023491

IUPAC4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)c1cnc2n1CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C23H21ClF3N5O3/c24-20-16(12-29-32(22(20)34)19-7-3-4-10-35-19)30-8-9-31-17(11-28-18(31)13-30)21(33)14-5-1-2-6-15(14)23(25,26)27/h1-2,5-6,11-12,19H,3-4,7-10,13H2
InChIKeyMFRGQFICUCXSLX-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.06
Rot. Bonds4

About 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one

4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one (PubChem CID 169023491) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one
PubChem CID169023491
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)c1cnc2n1CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2
InChIInChI=1S/C23H21ClF3N5O3/c24-20-16(12-29-32(22(20)34)19-7-3-4-10-35-19)30-8-9-31-17(11-28-18(31)13-30)21(33)14-5-1-2-6-15(14)23(25,26)27/h1-2,5-6,11-12,19H,3-4,7-10,13H2
InChIKeyMFRGQFICUCXSLX-UHFFFAOYSA-N
XLogP4.06
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929585
4-chloro-5-(4-hydroxypiperidin-1-yl)-2-(oxan-2-yl)pyridazin-3-one
CID 138472198
4-chloro-2-(oxan-2-yl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138472297
4-chloro-2-(oxan-2-yl)-5-[1-[[2-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138483946
4-chloro-2-(oxan-2-yl)-5-[4-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 138471960
7-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-4-[4-fluoro-2-(trifluoromethyl)anilino]-1-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-one
CID 146448286
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CID 167068745
4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 164771779
5,6-dihydroimidazo[1,2-a]pyrazin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 175775491
5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
CID 164761669
5-chloro-4-[3-(4-chloro-2-methylbenzoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 170116547
4-chloro-5-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 138483907

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one (CID 169023491) is 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one is O=C(c1ccccc1C(F)(F)F)c1cnc2n1CCN(c1cnn(C3CCCCO3)c(=O)c1Cl)C2.
What is the InChIKey of 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one?
The InChIKey is MFRGQFICUCXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c24-20-16(12-29-32(22(20)34)19-7-3-4-10-35-19)30-8-9-31-17(11-28-18(31)13-30)21(33)14-5-1-2-6-15(14)23(25,26)27/h1-2,5-6,11-12,19H,3-4,7-10,13H2.
What are the key properties of 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one?
4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one has a molecular weight of 507.90 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-2-yl)-5-[3-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]pyridazin-3-one is sourced from PubChem (CID 169023491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).