2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C25H25F3N6O3 — CID 167472852

IUPAC2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](NC(=O)Cn1ccc2cccc(Nc3cnc4c(cnn4C4CCCCO4)c3)c2c1=O)C(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c1-15(25(26,27)28)31-20(35)14-33-9-8-16-5-4-6-19(22(16)24(33)36)32-18-11-17-12-30-34(23(17)29-13-18)21-7-2-3-10-37-21/h4-6,8-9,11-13,15,21,32H,2-3,7,10,14H2,1H3,(H,31,35)/t15-,21?/m0/s1
InChIKeyWDIAJJIYTCWRAM-ZDGMYTEDSA-N
MW514.51 g/mol
LogP4.26
Rot. Bonds6

About 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 167472852) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID167472852
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](NC(=O)Cn1ccc2cccc(Nc3cnc4c(cnn4C4CCCCO4)c3)c2c1=O)C(F)(F)F
InChIInChI=1S/C25H25F3N6O3/c1-15(25(26,27)28)31-20(35)14-33-9-8-16-5-4-6-19(22(16)24(33)36)32-18-11-17-12-30-34(23(17)29-13-18)21-7-2-3-10-37-21/h4-6,8-9,11-13,15,21,32H,2-3,7,10,14H2,1H3,(H,31,35)/t15-,21?/m0/s1
InChIKeyWDIAJJIYTCWRAM-ZDGMYTEDSA-N
XLogP4.26
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 167473063
8-[(7-fluoro-1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472995
fluoromethane;8-[(1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472844
2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
CID 167472825
1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine
CID 172739389
N-[3-(2-aminopropan-2-yl)phenyl]-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472881
(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472918
2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139348019
1-[(2S)-oxan-2-yl]indazole
CID 124562379
6-bromo-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 169212239
2-[[1-(oxan-2-yl)indazol-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168608920
N-cycloheptyl-2-(1-oxoisoquinolin-2-yl)acetamide
CID 22334244

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 167472852) is 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](NC(=O)Cn1ccc2cccc(Nc3cnc4c(cnn4C4CCCCO4)c3)c2c1=O)C(F)(F)F.
What is the InChIKey of 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is WDIAJJIYTCWRAM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15(25(26,27)28)31-20(35)14-33-9-8-16-5-4-6-19(22(16)24(33)36)32-18-11-17-12-30-34(23(17)29-13-18)21-7-2-3-10-37-21/h4-6,8-9,11-13,15,21,32H,2-3,7,10,14H2,1H3,(H,31,35)/t15-,21?/m0/s1.
What are the key properties of 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 514.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 167472852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).