1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

C33H33F3N8O2 — CID 178020261

IUPAC1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCC(C)Cc1nc2c(cnn2C2CCN(C3CC(F)(F)C3)CC2)c(-c2ccc3c(c2)OCC(=O)N3Cc2ncc(F)cn2)c1C#N
InChIInChI=1S/C33H33F3N8O2/c1-19(2)9-26-24(13-37)31(20-3-4-27-28(10-20)46-18-30(45)43(27)17-29-38-14-21(34)15-39-29)25-16-40-44(32(25)41-26)22-5-7-42(8-6-22)23-11-33(35,36)12-23/h3-4,10,14-16,19,22-23H,5-9,11-12,17-18H2,1-2H3
InChIKeyJBERRSYSDLUJTB-UHFFFAOYSA-N
MW630.68 g/mol
LogP5.46
Rot. Bonds7

About 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 178020261) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID178020261
Molecular FormulaC33H33F3N8O2
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC Name1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCC(C)Cc1nc2c(cnn2C2CCN(C3CC(F)(F)C3)CC2)c(-c2ccc3c(c2)OCC(=O)N3Cc2ncc(F)cn2)c1C#N
InChIInChI=1S/C33H33F3N8O2/c1-19(2)9-26-24(13-37)31(20-3-4-27-28(10-20)46-18-30(45)43(27)17-29-38-14-21(34)15-39-29)25-16-40-44(32(25)41-26)22-5-7-42(8-6-22)23-11-33(35,36)12-23/h3-4,10,14-16,19,22-23H,5-9,11-12,17-18H2,1-2H3
InChIKeyJBERRSYSDLUJTB-UHFFFAOYSA-N
XLogP5.46
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

4-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]morpholine
CID 142464260
4-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 142464336
1-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-4-methylpiperazin-2-one
CID 142464419
US9944647, Example 51
CID 122584129
US9944647, Example 15
CID 122584157
US10112942, Example 465
CID 134436844
7-[3-(Cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-pyrimidin-2-yl-2,3-dihydro-1,4-benzoxazine
CID 66790488
7-[3-(Cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(2-methylpyridin-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 66790610
7-[3-(Cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-(6-methylpyridin-3-yl)-2,3-dihydro-1,4-benzoxazine
CID 66791282
2-(2-Fluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 110237560
1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-methoxyethanone
CID 118140410
3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140474

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 178020261) is 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile is CC(C)Cc1nc2c(cnn2C2CCN(C3CC(F)(F)C3)CC2)c(-c2ccc3c(c2)OCC(=O)N3Cc2ncc(F)cn2)c1C#N.
What is the InChIKey of 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is JBERRSYSDLUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-19(2)9-26-24(13-37)31(20-3-4-27-28(10-20)46-18-30(45)43(27)17-29-38-14-21(34)15-39-29)25-16-40-44(32(25)41-26)22-5-7-42(8-6-22)23-11-33(35,36)12-23/h3-4,10,14-16,19,22-23H,5-9,11-12,17-18H2,1-2H3.
What are the key properties of 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 630.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-4-[4-[(5-fluoropyrimidin-2-yl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 178020261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).