2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C23H22F3N5O5S — CID 146546310

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O3S.C2HF3O2/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17;3-2(4,5)1(6)7/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24);(H,6,7)/t12-;/m0./s1
InChIKeyPKPCYJAYPGLXNY-YDALLXLXSA-N
MW537.52 g/mol
LogP3.32
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146546310) has the molecular formula C23H22F3N5O5S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID146546310
Molecular FormulaC23H22F3N5O5S
Molecular Weight537.52 g/mol
Exact Mass537.13
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N5O3S.C2HF3O2/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17;3-2(4,5)1(6)7/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24);(H,6,7)/t12-;/m0./s1
InChIKeyPKPCYJAYPGLXNY-YDALLXLXSA-N
XLogP3.32
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11396502, Example 14
CID 146546227
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
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-(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]-4-methylsulfonyl-3-oxo-6-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
CID 153492497
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-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 175796777
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 175796792
5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
CID 146546214
5-[2-(1-cyclopropylethyl)-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyridazine-3-carboximidamide
CID 146546215

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is C[C@@H](C1CC1)N1Cc2cc(-c3cnnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PKPCYJAYPGLXNY-YDALLXLXSA-N. The full InChI is InChI=1S/C21H21N5O3S.C2HF3O2/c1-12(13-3-4-13)26-11-16-7-14(9-19(30(2,28)29)20(16)21(26)27)15-8-18(25-23-10-15)17-5-6-22-24-17;3-2(4,5)1(6)7/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,24);(H,6,7)/t12-;/m0./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 537.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[6-(1H-pyrazol-5-yl)pyridazin-4-yl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146546310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).