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

C23H30FN7O3 — CID 146047341

IUPAC4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cccc(N3CC(OC)C3)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H30FN7O3/c1-30-23(32)20-16(25-15-7-4-6-14(24)21(15)34-3)10-18(28-22(20)29-30)26-17-8-5-9-19(27-17)31-11-13(12-31)33-2/h4-9,13,16,18,20,22,25,28-29H,10-12H2,1-3H3,(H,26,27)
InChIKeyZOFXNAJCCHWGDV-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.20
Rot. Bonds7

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

4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047341) has the molecular formula C23H30FN7O3 and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047341
Molecular FormulaC23H30FN7O3
Molecular Weight471.54 g/mol
Exact Mass471.24
IUPAC Name4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cccc(N3CC(OC)C3)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C23H30FN7O3/c1-30-23(32)20-16(25-15-7-4-6-14(24)21(15)34-3)10-18(28-22(20)29-30)26-17-8-5-9-19(27-17)31-11-13(12-31)33-2/h4-9,13,16,18,20,22,25,28-29H,10-12H2,1-3H3,(H,26,27)
InChIKeyZOFXNAJCCHWGDV-UHFFFAOYSA-N
XLogP1.20
TPSA103.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047341) is 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-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)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2cccc(N3CC(OC)C3)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ZOFXNAJCCHWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O3/c1-30-23(32)20-16(25-15-7-4-6-14(24)21(15)34-3)10-18(28-22(20)29-30)26-17-8-5-9-19(27-17)31-11-13(12-31)33-2/h4-9,13,16,18,20,22,25,28-29H,10-12H2,1-3H3,(H,26,27).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 471.54 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyanilino)-6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).