(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one

C21H22ClN3O3S — CID 158709195

IUPAC(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
SMILESC[C@@H]1c2cc(Cl)ccc2C(=O)N1c1cncc(CC2CN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-20-8-16(22)2-5-19(20)21(26)25(13)17-7-14(9-23-10-17)6-15-11-24(12-15)29(27,28)18-3-4-18/h2,5,7-10,13,15,18H,3-4,6,11-12H2,1H3/t13-/m1/s1
InChIKeyIIMTZZFIQMGUOJ-CYBMUJFWSA-N
MW431.95 g/mol
LogP3.42
Rot. Bonds5

About (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one

(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one (PubChem CID 158709195) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
PubChem CID158709195
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
SMILESC[C@@H]1c2cc(Cl)ccc2C(=O)N1c1cncc(CC2CN(S(=O)(=O)C3CC3)C2)c1
InChIInChI=1S/C21H22ClN3O3S/c1-13-20-8-16(22)2-5-19(20)21(26)25(13)17-7-14(9-23-10-17)6-15-11-24(12-15)29(27,28)18-3-4-18/h2,5,7-10,13,15,18H,3-4,6,11-12H2,1H3/t13-/m1/s1
InChIKeyIIMTZZFIQMGUOJ-CYBMUJFWSA-N
XLogP3.42
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one
CID 146572986
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 159556291
5-chloro-2-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)-3-methyl-3H-isoindol-1-one
CID 154934904
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86294701
(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one
CID 155297858
5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one
CID 169004725
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-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
3-[[5-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 141362696
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one?
The IUPAC name of (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one (CID 158709195) is (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one.
What is the SMILES notation for (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one?
The canonical SMILES for (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one is C[C@@H]1c2cc(Cl)ccc2C(=O)N1c1cncc(CC2CN(S(=O)(=O)C3CC3)C2)c1.
What is the InChIKey of (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one?
The InChIKey is IIMTZZFIQMGUOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13-20-8-16(22)2-5-19(20)21(26)25(13)17-7-14(9-23-10-17)6-15-11-24(12-15)29(27,28)18-3-4-18/h2,5,7-10,13,15,18H,3-4,6,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one?
(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one has a molecular weight of 431.95 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 158709195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).