5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one

C44H48Cl2N6O6S2 — CID 158084977

IUPAC5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1.CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/2C22H24ClN3O3S/c2*1-22(2)20-10-16(23)3-6-19(20)21(27)26(22)17-9-15(11-24-12-17)14-7-8-25(13-14)30(28,29)18-4-5-18/h2*3,6,9-12,14,18H,4-5,7-8,13H2,1-2H3
InChIKeyFNKDTFWROWGXNG-UHFFFAOYSA-N
MW891.94 g/mol
LogP7.82
Rot. Bonds8

About 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one

5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one (PubChem CID 158084977) has the molecular formula C44H48Cl2N6O6S2 and a molecular weight of 891.94 g/mol. Its IUPAC name is 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
PubChem CID158084977
Molecular FormulaC44H48Cl2N6O6S2
Molecular Weight891.94 g/mol
Exact Mass890.25
IUPAC Name5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
SMILESCC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1.CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/2C22H24ClN3O3S/c2*1-22(2)20-10-16(23)3-6-19(20)21(27)26(22)17-9-15(11-24-12-17)14-7-8-25(13-14)30(28,29)18-4-5-18/h2*3,6,9-12,14,18H,4-5,7-8,13H2,1-2H3
InChIKeyFNKDTFWROWGXNG-UHFFFAOYSA-N
XLogP7.82
TPSA141.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.94
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
CID 166944653
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
5-chloro-2-[5-(1-ethylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethyl-1H-isoindole
CID 141422223
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one
CID 123609361
5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86343092
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 163939597
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009
5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 163942618
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The IUPAC name of 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one (CID 158084977) is 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The canonical SMILES for 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one is CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1.CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCN(S(=O)(=O)C3CC3)C2)c1.
What is the InChIKey of 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
The InChIKey is FNKDTFWROWGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24ClN3O3S/c2*1-22(2)20-10-16(23)3-6-19(20)21(27)26(22)17-9-15(11-24-12-17)14-7-8-25(13-14)30(28,29)18-4-5-18/h2*3,6,9-12,14,18H,4-5,7-8,13H2,1-2H3.
What are the key properties of 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one?
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one has a molecular weight of 891.94 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 158084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).