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

C26H27F3N4O5S — CID 146546331

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-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)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-13-14(2)27-23(26-13)20-10-17(7-8-25-20)18-9-19-12-28(15(3)16-5-6-16)24(29)22(19)21(11-18)32(4,30)31;3-2(4,5)1(6)7/h7-11,15-16H,5-6,12H2,1-4H3,(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyXNERXOHYOMFTLJ-RSAXXLAASA-N
MW564.59 g/mol
LogP4.55
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146546331) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID146546331
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-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)ccn2)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3S.C2HF3O2/c1-13-14(2)27-23(26-13)20-10-17(7-8-25-20)18-9-19-12-28(15(3)16-5-6-16)24(29)22(19)21(11-18)32(4,30)31;3-2(4,5)1(6)7/h7-11,15-16H,5-6,12H2,1-4H3,(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyXNERXOHYOMFTLJ-RSAXXLAASA-N
XLogP4.55
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US11396502, Example 12
CID 146546264
US11078204, Ex. No. 2
CID 146544790
US11078204, Ex. No. 3
CID 146544891
US11396502, Example 7d
CID 146546201
US11078204, Ex. No. 29d
CID 162533442
US11396502, Example 7g
CID 165414701
US11078204, Ex. No. 43
CID 146544774
US10138241, Example 22
CID 134328511
US10858355, Example 31
CID 141716989
US11078204, Ex. No. 36
CID 146544860
US11078204, Ex. No. 28
CID 146544868
US11078204, Ex. No. 8
CID 146544869

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 146546331) is 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-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)ccn2)[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XNERXOHYOMFTLJ-RSAXXLAASA-N. The full InChI is InChI=1S/C24H26N4O3S.C2HF3O2/c1-13-14(2)27-23(26-13)20-10-17(7-8-25-20)18-9-19-12-28(15(3)16-5-6-16)24(29)22(19)21(11-18)32(4,30)31;3-2(4,5)1(6)7/h7-11,15-16H,5-6,12H2,1-4H3,(H,26,27);(H,6,7)/t15-;/m0./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146546331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).