2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one

C22H26N4O3S — CID 165414702

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(C4CCNN4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H26N4O3S/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/h5,7,9-11,13-14,18,24-25H,3-4,6,8,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyUOEZWTOSWFSKMW-FVRDMJKUSA-N
MW426.54 g/mol
LogP2.45
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one (PubChem CID 165414702) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one
PubChem CID165414702
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(C4CCNN4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H26N4O3S/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/h5,7,9-11,13-14,18,24-25H,3-4,6,8,12H2,1-2H3/t13-,18?/m0/s1
InChIKeyUOEZWTOSWFSKMW-FVRDMJKUSA-N
XLogP2.45
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one 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
US11078204, Ex. No. 37
CID 162533443
US11078204, Ex. No. 38
CID 162533444
US11161838, Example 10
CID 162679689
US11161838, Example 11
CID 162679690
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one (CID 165414702) is 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3ccnc(C4CCNN4)c3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one?
The InChIKey is UOEZWTOSWFSKMW-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H26N4O3S/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/h5,7,9-11,13-14,18,24-25H,3-4,6,8,12H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-5-(2-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one has a molecular weight of 426.54 g/mol, XLogP of 2.45, 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-pyrazolidin-3-yl-4-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 165414702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).