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

C25H26F3N5O5S — CID 146546278

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-12-13(2)26-22(25-12)19-8-17(10-24-27-19)16-7-18-11-28(14(3)15-5-6-15)23(29)21(18)20(9-16)32(4,30)31;3-2(4,5)1(6)7/h7-10,14-15H,5-6,11H2,1-4H3,(H,25,26);(H,6,7)/t14-;/m0./s1
InChIKeyVRQSYHYPOLTDOL-UQKRIMTDSA-N
MW565.57 g/mol
LogP3.94
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146546278) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID146546278
Molecular FormulaC25H26F3N5O5S
Molecular Weight565.57 g/mol
Exact Mass565.16
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-12-13(2)26-22(25-12)19-8-17(10-24-27-19)16-7-18-11-28(14(3)15-5-6-15)23(29)21(18)20(9-16)32(4,30)31;3-2(4,5)1(6)7/h7-10,14-15H,5-6,11H2,1-4H3,(H,25,26);(H,6,7)/t14-;/m0./s1
InChIKeyVRQSYHYPOLTDOL-UQKRIMTDSA-N
XLogP3.94
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US11396502, Example 12
CID 146546264
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383829
US11078204, Ex. No. 2
CID 146544790
US11078204, Ex. No. 3
CID 146544891
US11396502, Example 7d
CID 146546201
US11396502, Example 7g
CID 165414701
US11078204, Ex. No. 35
CID 146544830
US11078204, Ex. No. 36
CID 146544860
US11078204, Ex. No. 8
CID 146544869
US11396502, Example 7l
CID 146546207
US11396502, Example 7m
CID 146546212
US11396502, Example 17
CID 146546228

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-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-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 146546278) is 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-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-(4,5-dimethyl-1H-imidazol-2-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-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VRQSYHYPOLTDOL-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H25N5O3S.C2HF3O2/c1-12-13(2)26-22(25-12)19-8-17(10-24-27-19)16-7-18-11-28(14(3)15-5-6-15)23(29)21(18)20(9-16)32(4,30)31;3-2(4,5)1(6)7/h7-10,14-15H,5-6,11H2,1-4H3,(H,25,26);(H,6,7)/t14-;/m0./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 565.57 g/mol, XLogP of 3.94, 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-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146546278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).