[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate

C23H20F3N5O3 — CID 153492494

IUPAC[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(-c2cc(-c3ccc4c(c3)C(OC(=O)C(F)(F)F)N([C@@H](C)C3CC3)C4=O)cnn2)n[nH]1
InChIInChI=1S/C23H20F3N5O3/c1-11-7-18(30-28-11)19-9-15(10-27-29-19)14-5-6-16-17(8-14)21(34-22(33)23(24,25)26)31(20(16)32)12(2)13-3-4-13/h5-10,12-13,21H,3-4H2,1-2H3,(H,28,30)/t12-,21?/m0/s1
InChIKeyISKNWAFTEZOPGO-SXWUCCAISA-N
MW471.44 g/mol
LogP4.20
Rot. Bonds5

About [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate

[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 153492494) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID153492494
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(-c2cc(-c3ccc4c(c3)C(OC(=O)C(F)(F)F)N([C@@H](C)C3CC3)C4=O)cnn2)n[nH]1
InChIInChI=1S/C23H20F3N5O3/c1-11-7-18(30-28-11)19-9-15(10-27-29-19)14-5-6-16-17(8-14)21(34-22(33)23(24,25)26)31(20(16)32)12(2)13-3-4-13/h5-10,12-13,21H,3-4H2,1-2H3,(H,28,30)/t12-,21?/m0/s1
InChIKeyISKNWAFTEZOPGO-SXWUCCAISA-N
XLogP4.20
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

US11396502, Example 11
CID 146546242
[2-benzyl-1-(1H-indazol-5-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
CID 67044278
[2-benzyl-1-(1H-indazol-6-yl)-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
CID 67044760
[4-(trifluoromethyl)phenyl]methyl 4-[[1-(1H-indazole-5-carbonyl)pyrrolidin-3-yl]-methylamino]piperidine-1-carboxylate
CID 89731915
5-[4,4-difluoro-1-(1H-pyrazol-4-ylmethyl)piperidin-3-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350906
6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one
CID 137472672
2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546241
2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546245
[2-[(1S)-1-cyclopropylethyl]-4-methylsulfonyl-3-oxo-6-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
CID 153492497
[2-methyl-1-[4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl] 1H-pyrazole-5-carboxylate
CID 156096825
ethyl 7-[2,2-difluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-6-yl]-1H-indazole-4-carboxylate
CID 176286292
ethyl 7-[2,2-difluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]non-5-en-6-yl]-1H-indazole-4-carboxylate
CID 176286796

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate (CID 153492494) is [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate is Cc1cc(-c2cc(-c3ccc4c(c3)C(OC(=O)C(F)(F)F)N([C@@H](C)C3CC3)C4=O)cnn2)n[nH]1.
What is the InChIKey of [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ISKNWAFTEZOPGO-SXWUCCAISA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-11-7-18(30-28-11)19-9-15(10-27-29-19)14-5-6-16-17(8-14)21(34-22(33)23(24,25)26)31(20(16)32)12(2)13-3-4-13/h5-10,12-13,21H,3-4H2,1-2H3,(H,28,30)/t12-,21?/m0/s1.
What are the key properties of [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
[2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 471.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-cyclopropylethyl]-6-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-3-oxo-1H-isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).