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

C24H23F3N4O5S — CID 175796792

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O3S.C2HF3O2/c1-13(14-3-4-14)26-12-17-9-16(11-20(30(2,28)29)21(17)22(26)27)15-5-7-23-19(10-15)18-6-8-24-25-18;3-2(4,5)1(6)7/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25);(H,6,7)/t13-;/m0./s1
InChIKeyZEZCKWCFBFJUST-ZOWNYOTGSA-N
MW536.53 g/mol
LogP3.93
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 175796792) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID175796792
Molecular FormulaC24H23F3N4O5S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-c4ccn[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O3S.C2HF3O2/c1-13(14-3-4-14)26-12-17-9-16(11-20(30(2,28)29)21(17)22(26)27)15-5-7-23-19(10-15)18-6-8-24-25-18;3-2(4,5)1(6)7/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25);(H,6,7)/t13-;/m0./s1
InChIKeyZEZCKWCFBFJUST-ZOWNYOTGSA-N
XLogP3.93
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US11396502, Example 12
CID 146546264
US11396502, Example 14
CID 146546227
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
US11161838, Example 8
CID 146546574
US11161838, Example 7
CID 146546602
US11396502, Example 15
CID 165414702
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
2-(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 146546280
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]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 175796749

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is C[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-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-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZEZCKWCFBFJUST-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H22N4O3S.C2HF3O2/c1-13(14-3-4-14)26-12-17-9-16(11-20(30(2,28)29)21(17)22(26)27)15-5-7-23-19(10-15)18-6-8-24-25-18;3-2(4,5)1(6)7/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25);(H,6,7)/t13-;/m0./s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 536.53 g/mol, XLogP of 3.93, 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]-7-methylsulfonyl-5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).