3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C21H22F3N7O2 — CID 146047404

IUPAC3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C(F)F)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H22F3N7O2/c1-31-21(32)17-13(26-12-5-3-4-11(22)18(12)33-2)8-16(29-20(17)30-31)28-15-7-6-10(19(23)24)14(9-25)27-15/h3-7,13,16-17,19-20,26,29-30H,8H2,1-2H3,(H,27,28)
InChIKeyLGHWAEZBKNBODX-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.17
Rot. Bonds6

About 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 146047404) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID146047404
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C(F)F)c(C#N)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H22F3N7O2/c1-31-21(32)17-13(26-12-5-3-4-11(22)18(12)33-2)8-16(29-20(17)30-31)28-15-7-6-10(19(23)24)14(9-25)27-15/h3-7,13,16-17,19-20,26,29-30H,8H2,1-2H3,(H,27,28)
InChIKeyLGHWAEZBKNBODX-UHFFFAOYSA-N
XLogP2.17
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 146047404) is 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COc1c(F)cccc1NC1CC(Nc2ccc(C(F)F)c(C#N)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is LGHWAEZBKNBODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-31-21(32)17-13(26-12-5-3-4-11(22)18(12)33-2)8-16(29-20(17)30-31)28-15-7-6-10(19(23)24)14(9-25)27-15/h3-7,13,16-17,19-20,26,29-30H,8H2,1-2H3,(H,27,28).
What are the key properties of 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 461.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 146047404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).