4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

C29H26ClF3N8O2 — CID 178020272

IUPAC4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESC[C@@H]1CNCC[C@H]1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(Cl)cn3)c(C#N)c(CCC(F)(F)F)nc21
InChIInChI=1S/C29H26ClF3N8O2/c1-16-10-35-7-5-22(16)41-28-20(13-38-41)27(19(9-34)21(39-28)4-6-29(31,32)33)17-2-3-23-24(8-17)43-15-26(42)40(23)14-25-36-11-18(30)12-37-25/h2-3,8,11-13,16,22,35H,4-7,10,14-15H2,1H3/t16-,22-/m1/s1
InChIKeyBPSWAAKRENASDS-OPAMFIHVSA-N
MW611.03 g/mol
LogP5.00
Rot. Bonds6

About 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 178020272) has the molecular formula C29H26ClF3N8O2 and a molecular weight of 611.03 g/mol. Its IUPAC name is 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID178020272
Molecular FormulaC29H26ClF3N8O2
Molecular Weight611.03 g/mol
Exact Mass610.18
IUPAC Name4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESC[C@@H]1CNCC[C@H]1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(Cl)cn3)c(C#N)c(CCC(F)(F)F)nc21
InChIInChI=1S/C29H26ClF3N8O2/c1-16-10-35-7-5-22(16)41-28-20(13-38-41)27(19(9-34)21(39-28)4-6-29(31,32)33)17-2-3-23-24(8-17)43-15-26(42)40(23)14-25-36-11-18(30)12-37-25/h2-3,8,11-13,16,22,35H,4-7,10,14-15H2,1H3/t16-,22-/m1/s1
InChIKeyBPSWAAKRENASDS-OPAMFIHVSA-N
XLogP5.00
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
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2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-pyridin-2-ylethyl)acetamide
CID 67209426
[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296287
7-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 175976360
2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-phenylethyl)acetamide
CID 67209385
N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide
CID 89405048
3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140554
4-[[5-Chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
CID 118550105
7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyridin-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 123251907
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
N-[1-[5-chloro-4-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-3-yl]ethyl]-2-(difluoromethoxy)acetamide
CID 154623335
4-[6-[6-[(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614746

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 178020272) is 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile is C[C@@H]1CNCC[C@H]1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(Cl)cn3)c(C#N)c(CCC(F)(F)F)nc21.
What is the InChIKey of 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is BPSWAAKRENASDS-OPAMFIHVSA-N. The full InChI is InChI=1S/C29H26ClF3N8O2/c1-16-10-35-7-5-22(16)41-28-20(13-38-41)27(19(9-34)21(39-28)4-6-29(31,32)33)17-2-3-23-24(8-17)43-15-26(42)40(23)14-25-36-11-18(30)12-37-25/h2-3,8,11-13,16,22,35H,4-7,10,14-15H2,1H3/t16-,22-/m1/s1.
What are the key properties of 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 611.03 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-1-[(3R,4R)-3-methylpiperidin-4-yl]-6-(3,3,3-trifluoropropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 178020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).