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

C21H24FN7O2 — CID 146047284

IUPAC3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1NC1CC(Nc2cc(C)c(F)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H24FN7O2/c1-11-7-16(24-10-13(11)22)26-17-8-15(18-20(27-17)28-29(2)21(18)30)25-14-6-4-5-12(9-23)19(14)31-3/h4-7,10,15,17-18,20,25,27-28H,8H2,1-3H3,(H,24,26)
InChIKeyMBCZQWDQUQNNDJ-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.54
Rot. Bonds5

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

3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile (PubChem CID 146047284) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile
PubChem CID146047284
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1NC1CC(Nc2cc(C)c(F)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C21H24FN7O2/c1-11-7-16(24-10-13(11)22)26-17-8-15(18-20(27-17)28-29(2)21(18)30)25-14-6-4-5-12(9-23)19(14)31-3/h4-7,10,15,17-18,20,25,27-28H,8H2,1-3H3,(H,24,26)
InChIKeyMBCZQWDQUQNNDJ-UHFFFAOYSA-N
XLogP1.54
TPSA114.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-(3-cyano-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153726
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047256
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047269
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047307
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(3-fluoro-2-methoxyanilino)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047321
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 146047328
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]pyrazine-2-carbonitrile
CID 146047332
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047379
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]-3-(2-methoxypropan-2-yl)pyrazine-2-carbonitrile
CID 146047403
4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047314
4-(3-fluoro-2-methoxyanilino)-6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047320
4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047323

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile?
The IUPAC name of 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile (CID 146047284) is 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile is COc1c(C#N)cccc1NC1CC(Nc2cc(C)c(F)cn2)NC2NN(C)C(=O)C12.
What is the InChIKey of 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile?
The InChIKey is MBCZQWDQUQNNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-11-7-16(24-10-13(11)22)26-17-8-15(18-20(27-17)28-29(2)21(18)30)25-14-6-4-5-12(9-23)19(14)31-3/h4-7,10,15,17-18,20,25,27-28H,8H2,1-3H3,(H,24,26).
What are the key properties of 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile?
3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile has a molecular weight of 425.47 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 146047284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).