4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C19H23FN6O2 — CID 146047327

IUPAC4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccccn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C19H23FN6O2/c1-26-19(27)16-13(22-12-7-5-6-11(20)17(12)28-2)10-15(24-18(16)25-26)23-14-8-3-4-9-21-14/h3-9,13,15-16,18,22,24-25H,10H2,1-2H3,(H,21,23)
InChIKeyTXZDUFRRBXGOTB-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.36
Rot. Bonds5

About 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047327) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047327
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccccn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C19H23FN6O2/c1-26-19(27)16-13(22-12-7-5-6-11(20)17(12)28-2)10-15(24-18(16)25-26)23-14-8-3-4-9-21-14/h3-9,13,15-16,18,22,24-25H,10H2,1-2H3,(H,21,23)
InChIKeyTXZDUFRRBXGOTB-UHFFFAOYSA-N
XLogP1.36
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Related Compounds

6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 121285043
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
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
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047322
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
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10621790
4-(3,4-difluoro-2-methoxyanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 155538533
US10112929, Example 89
CID 137529089

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047327) is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2ccccn2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is TXZDUFRRBXGOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-26-19(27)16-13(22-12-7-5-6-11(20)17(12)28-2)10-15(24-18(16)25-26)23-14-8-3-4-9-21-14/h3-9,13,15-16,18,22,24-25H,10H2,1-2H3,(H,21,23).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 386.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).