[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

C23H20F3N5O5S — CID 153492497

IUPAC[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
SMILESC[C@@H](C1CC1)N1C(=O)c2c(cc(-c3cnnc(-c4ccn[nH]4)c3)cc2S(C)(=O)=O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C23H20F3N5O5S/c1-11(12-3-4-12)31-20(32)19-15(21(31)36-22(33)23(24,25)26)7-13(9-18(19)37(2,34)35)14-8-17(30-28-10-14)16-5-6-27-29-16/h5-12,21H,3-4H2,1-2H3,(H,27,29)/t11-,21?/m0/s1
InChIKeyVMKWXFLIUMQRMS-QHIQZGGMSA-N
MW535.50 g/mol
LogP3.30
Rot. Bonds6

About [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

[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 (PubChem CID 153492497) has the molecular formula C23H20F3N5O5S and a molecular weight of 535.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153492497
Molecular FormulaC23H20F3N5O5S
Molecular Weight535.50 g/mol
Exact Mass535.11
IUPAC Name[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
SMILESC[C@@H](C1CC1)N1C(=O)c2c(cc(-c3cnnc(-c4ccn[nH]4)c3)cc2S(C)(=O)=O)C1OC(=O)C(F)(F)F
InChIInChI=1S/C23H20F3N5O5S/c1-11(12-3-4-12)31-20(32)19-15(21(31)36-22(33)23(24,25)26)7-13(9-18(19)37(2,34)35)14-8-17(30-28-10-14)16-5-6-27-29-16/h5-12,21H,3-4H2,1-2H3,(H,27,29)/t11-,21?/m0/s1
InChIKeyVMKWXFLIUMQRMS-QHIQZGGMSA-N
XLogP3.30
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546310
2-(1-cyclopropylethyl)-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 146546315
[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
2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 175796749
2-(1-cyclopropylethyl)-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
CID 146546257
2-(1-cyclopropylethyl)-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one
CID 146546316

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H](C1CC1)N1C(=O)c2c(cc(-c3cnnc(-c4ccn[nH]4)c3)cc2S(C)(=O)=O)C1OC(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is VMKWXFLIUMQRMS-QHIQZGGMSA-N. The full InChI is InChI=1S/C23H20F3N5O5S/c1-11(12-3-4-12)31-20(32)19-15(21(31)36-22(33)23(24,25)26)7-13(9-18(19)37(2,34)35)14-8-17(30-28-10-14)16-5-6-27-29-16/h5-12,21H,3-4H2,1-2H3,(H,27,29)/t11-,21?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 535.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153492497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).