2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile

C21H18F2N6O — CID 112821824

IUPAC2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H18F2N6O/c1-11(2)29-19-13(10-25-29)8-14(12(3)26-19)18(30)15(9-24)20-27-16-6-4-5-7-17(16)28(20)21(22)23/h4-8,10-11,15,21H,1-3H3
InChIKeyNVRZTCPMESPYAV-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile

2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile (PubChem CID 112821824) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile
PubChem CID112821824
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H18F2N6O/c1-11(2)29-19-13(10-25-29)8-14(12(3)26-19)18(30)15(9-24)20-27-16-6-4-5-7-17(16)28(20)21(22)23/h4-8,10-11,15,21H,1-3H3
InChIKeyNVRZTCPMESPYAV-UHFFFAOYSA-N
XLogP4.56
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
CID 124615155
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile
CID 124610014
[1-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41310175
(2R)-2-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98273173
propan-2-yl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55473328
N-[1-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]benzamide
CID 33309444
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24608902
N-(3-acetamidophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41484239
N-[3-(dimethylcarbamoyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 32851473
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
azepan-1-yl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 18131924
N-(2-ethylphenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41499506

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile (CID 112821824) is 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile is Cc1nc2c(cnn2C(C)C)cc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile?
The InChIKey is NVRZTCPMESPYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-11(2)29-19-13(10-25-29)8-14(12(3)26-19)18(30)15(9-24)20-27-16-6-4-5-7-17(16)28(20)21(22)23/h4-8,10-11,15,21H,1-3H3.
What are the key properties of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile?
2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile has a molecular weight of 408.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 112821824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).