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

C23H24N4O3S — CID 146546227

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1
InChIInChI=1S/C23H24N4O3S/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyVWFUOBXPYHOAJU-AWEZNQCLSA-N
MW436.54 g/mol
LogP3.60
Rot. Bonds5

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

2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546227) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146546227
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1
InChIInChI=1S/C23H24N4O3S/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyVWFUOBXPYHOAJU-AWEZNQCLSA-N
XLogP3.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5a-methyl-N-[1-(2-methylsulfonyl-1-pyridin-3-ylethyl)pyrazol-4-yl]-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
CID 73293781
US11396502, Example 12
CID 146546264
2-(1-cyclopropylethyl)-7-methyl-5-(1H-pyrazolo[4,5-b]pyridin-6-yl)-3H-isoindol-1-one
CID 162649983
US10138222, Example 46
CID 134325492
US10138241, Example 29
CID 134328479
US10138241, Example 90
CID 134328552
US11396502, Example 8
CID 146546247
US11396502, Example 10
CID 146546255
US11396502, Example 9
CID 146546311
US11161838, Example 8
CID 146546574
US11161838, Example 7
CID 146546602
US11161838, Example 10
CID 162679689

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546227) is 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)n[nH]1.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is VWFUOBXPYHOAJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-13-8-20(26-25-13)19-10-16(6-7-24-19)17-9-18-12-27(14(2)15-4-5-15)23(28)22(18)21(11-17)31(3,29)30/h6-11,14-15H,4-5,12H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 436.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-(5-methyl-1H-pyrazol-3-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).