3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide

C25H21ClF3N7O3 — CID 123800124

IUPAC3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide
SMILESCNCCN(C)C(=O)n1nc(Cc2c[nH]c(=O)c(Oc3cc(Cl)cc(C#N)c3)c2C(F)(F)F)c2cccnc21
InChIInChI=1S/C25H21ClF3N7O3/c1-31-6-7-35(2)24(38)36-22-18(4-3-5-32-22)19(34-36)10-15-13-33-23(37)21(20(15)25(27,28)29)39-17-9-14(12-30)8-16(26)11-17/h3-5,8-9,11,13,31H,6-7,10H2,1-2H3,(H,33,37)
InChIKeyKSYGOMIEAPSSPV-UHFFFAOYSA-N
MW559.94 g/mol
LogP4.17
Rot. Bonds7

About 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide

3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide (PubChem CID 123800124) has the molecular formula C25H21ClF3N7O3 and a molecular weight of 559.94 g/mol. Its IUPAC name is 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide
PubChem CID123800124
Molecular FormulaC25H21ClF3N7O3
Molecular Weight559.94 g/mol
Exact Mass559.13
IUPAC Name3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide
SMILESCNCCN(C)C(=O)n1nc(Cc2c[nH]c(=O)c(Oc3cc(Cl)cc(C#N)c3)c2C(F)(F)F)c2cccnc21
InChIInChI=1S/C25H21ClF3N7O3/c1-31-6-7-35(2)24(38)36-22-18(4-3-5-32-22)19(34-36)10-15-13-33-23(37)21(20(15)25(27,28)29)39-17-9-14(12-30)8-16(26)11-17/h3-5,8-9,11,13,31H,6-7,10H2,1-2H3,(H,33,37)
InChIKeyKSYGOMIEAPSSPV-UHFFFAOYSA-N
XLogP4.17
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide with MolForge

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Related Compounds

3-Chloro-5-{[4-Methyl-2-Oxo-1-(2h-Pyrazolo[3,4-B]pyridin-3-Ylmethyl)-1,2-Dihydropyridin-3-Yl]oxy}benzonitrile
CID 42644635
3-chloro-5-[[4-chloro-2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridyl]oxy]benzonitrile
CID 42645111
3-Chloro-5-{[4,5-dichloro-2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
CID 42645114
3-Chloro-5-({4-methyl-2-oxo-1-[2-(1H-pyrazolo[3,4-b]pyridin-3-yl)ethyl]-1,2-dihydropyridin-3-yl}oxy)benzonitrile
CID 42644873
3-Chloro-5-{[2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
CID 42644874
3-[[1-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-4-chloro-2-oxo-3-pyridyl]oxy]-5-chloro-benzonitrile
CID 42645113
3-[[4-bromo-2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridyl]oxy]-5-chloro-benzonitrile
CID 76310616
3-chloro-5-[[4-cyclopropyl-2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridyl]oxy]benzonitrile
CID 76314243
3-[[1-[[6-[3-(aminomethyl)azetidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]-5-chloro-benzonitrile
CID 76321529
3-chloro-5-[[1-[[6-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile
CID 76325130
3-chloro-5-[[1-[(5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]benzonitrile
CID 76325131
3-chloro-5-[[4-(1,1-difluoroethyl)-2-oxo-1-(1H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-3-pyridyl]oxy]benzonitrile
CID 76332369

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide (CID 123800124) is 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide is CNCCN(C)C(=O)n1nc(Cc2c[nH]c(=O)c(Oc3cc(Cl)cc(C#N)c3)c2C(F)(F)F)c2cccnc21.
What is the InChIKey of 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is KSYGOMIEAPSSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O3/c1-31-6-7-35(2)24(38)36-22-18(4-3-5-32-22)19(34-36)10-15-13-33-23(37)21(20(15)25(27,28)29)39-17-9-14(12-30)8-16(26)11-17/h3-5,8-9,11,13,31H,6-7,10H2,1-2H3,(H,33,37).
What are the key properties of 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide?
3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 559.94 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methyl-N-[2-(methylamino)ethyl]pyrazolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 123800124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).