2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile

C22H19N7O3S — CID 163408045

IUPAC2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(C4C=CC(=O)N=C4)cc4ncccc34)nn2)C1
InChIInChI=1S/C22H19N7O3S/c1-33(31,32)28-13-22(14-28,6-7-23)29-12-20(26-27-29)18-9-16(15-4-5-21(30)25-11-15)10-19-17(18)3-2-8-24-19/h2-5,8-12,15H,6,13-14H2,1H3
InChIKeyUWADSGJKZGWWOH-UHFFFAOYSA-N
MW461.51 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 163408045) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID163408045
Molecular FormulaC22H19N7O3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(C4C=CC(=O)N=C4)cc4ncccc34)nn2)C1
InChIInChI=1S/C22H19N7O3S/c1-33(31,32)28-13-22(14-28,6-7-23)29-12-20(26-27-29)18-9-16(15-4-5-21(30)25-11-15)10-19-17(18)3-2-8-24-19/h2-5,8-12,15H,6,13-14H2,1H3
InChIKeyUWADSGJKZGWWOH-UHFFFAOYSA-N
XLogP1.63
TPSA134.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[3-[7-(3-aminopyrazolidin-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163408030
2-[1-methylsulfonyl-3-[3-[7-(1,3-oxazol-5-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 146591673
2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142530290
2-[1-cyclopropylsulfonyl-3-[3-[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142530274
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 163210881
2-[3-[3-amino-4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 178181152
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
2-[3-[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
CID 122667431
propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138597572
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
2-[1-[4-[7-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]-3-methoxycyclobutyl]acetonitrile
CID 142530293

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile (CID 163408045) is 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2cc(-c3cc(C4C=CC(=O)N=C4)cc4ncccc34)nn2)C1.
What is the InChIKey of 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UWADSGJKZGWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-33(31,32)28-13-22(14-28,6-7-23)29-12-20(26-27-29)18-9-16(15-4-5-21(30)25-11-15)10-19-17(18)3-2-8-24-19/h2-5,8-12,15H,6,13-14H2,1H3.
What are the key properties of 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 461.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-3-[4-[7-(6-oxo-3H-pyridin-3-yl)quinolin-5-yl]triazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 163408045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).