3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile

C24H21ClN6O3 — CID 71261281

IUPAC3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(Cc2nn(C(=O)CN(C)C)c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C24H21ClN6O3/c1-15-6-8-30(24(33)22(15)34-18-10-16(12-26)9-17(25)11-18)13-20-19-5-4-7-27-23(19)31(28-20)21(32)14-29(2)3/h4-11H,13-14H2,1-3H3
InChIKeyLYTRUGUCKHXYOL-UHFFFAOYSA-N
MW476.92 g/mol
LogP3.47
Rot. Bonds6

About 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile (PubChem CID 71261281) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
PubChem CID71261281
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccn(Cc2nn(C(=O)CN(C)C)c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C24H21ClN6O3/c1-15-6-8-30(24(33)22(15)34-18-10-16(12-26)9-17(25)11-18)13-20-19-5-4-7-27-23(19)31(28-20)21(32)14-29(2)3/h4-11H,13-14H2,1-3H3
InChIKeyLYTRUGUCKHXYOL-UHFFFAOYSA-N
XLogP3.47
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile with MolForge

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Related Compounds

methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 53482586
3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 121286661
N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
CID 53482647
[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87404956
2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
CID 89405141
3-chloro-5-[4-methyl-6-oxo-1-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]pyrimidin-5-yl]oxybenzonitrile
CID 121355291
tert-butyl 3-[[5-chloro-4-(3-chloro-5-cyanophenoxy)benzotriazol-1-yl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 56833850
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-[[5-bromo-4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]-5-chlorobenzonitrile;3-methyl-5-[[4-methyl-1-[(4-methyl-5-methylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-3-pyridinyl]oxy]benzonitrile
CID 161350788
[3-[[3-[(3-chloro-5-cyanophenyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 56935741
2-[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-pyridin-4-ylacetamide
CID 146000080

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile (CID 71261281) is 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile is Cc1ccn(Cc2nn(C(=O)CN(C)C)c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile?
The InChIKey is LYTRUGUCKHXYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c1-15-6-8-30(24(33)22(15)34-18-10-16(12-26)9-17(25)11-18)13-20-19-5-4-7-27-23(19)31(28-20)21(32)14-29(2)3/h4-11H,13-14H2,1-3H3.
What are the key properties of 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile has a molecular weight of 476.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-[[1-[2-(dimethylamino)acetyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]-4-methyl-2-oxo-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 71261281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).