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

C24H24F3N5O5S — CID 175796749

IUPAC2-[(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
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O3S.C2HF3O2/c1-12-6-18(26-24-12)19-8-16(10-23-25-19)15-7-17-11-27(13(2)14-4-5-14)22(28)21(17)20(9-15)31(3,29)30;3-2(4,5)1(6)7/h6-10,13-14H,4-5,11H2,1-3H3,(H,24,26);(H,6,7)/t13-;/m0./s1
InChIKeyIYWUDHVEXLQMIO-ZOWNYOTGSA-N
MW551.55 g/mol
LogP3.63
Rot. Bonds5

About 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

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 (PubChem CID 175796749) has the molecular formula C24H24F3N5O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175796749
Molecular FormulaC24H24F3N5O5S
Molecular Weight551.55 g/mol
Exact Mass551.15
IUPAC Name2-[(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
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O3S.C2HF3O2/c1-12-6-18(26-24-12)19-8-16(10-23-25-19)15-7-17-11-27(13(2)14-4-5-14)22(28)21(17)20(9-15)31(3,29)30;3-2(4,5)1(6)7/h6-10,13-14H,4-5,11H2,1-3H3,(H,24,26);(H,6,7)/t13-;/m0./s1
InChIKeyIYWUDHVEXLQMIO-ZOWNYOTGSA-N
XLogP3.63
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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]-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-[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]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IYWUDHVEXLQMIO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H23N5O3S.C2HF3O2/c1-12-6-18(26-24-12)19-8-16(10-23-25-19)15-7-17-11-27(13(2)14-4-5-14)22(28)21(17)20(9-15)31(3,29)30;3-2(4,5)1(6)7/h6-10,13-14H,4-5,11H2,1-3H3,(H,24,26);(H,6,7)/t13-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 551.55 g/mol, XLogP of 3.63, 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]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).