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

C18H24FN7O2 — CID 146047325

IUPAC4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccn(C)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C18H24FN7O2/c1-25-8-7-13(23-25)21-14-9-12(15-17(22-14)24-26(2)18(15)27)20-11-6-4-5-10(19)16(11)28-3/h4-8,12,14-15,17,20,22,24H,9H2,1-3H3,(H,21,23)
InChIKeyZSFDZQVPDFOFME-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.70
Rot. Bonds5

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

4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047325) has the molecular formula C18H24FN7O2 and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-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-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047325
Molecular FormulaC18H24FN7O2
Molecular Weight389.44 g/mol
Exact Mass389.20
IUPAC Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccn(C)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C18H24FN7O2/c1-25-8-7-13(23-25)21-14-9-12(15-17(22-14)24-26(2)18(15)27)20-11-6-4-5-10(19)16(11)28-3/h4-8,12,14-15,17,20,22,24H,9H2,1-3H3,(H,21,23)
InChIKeyZSFDZQVPDFOFME-UHFFFAOYSA-N
XLogP0.70
TPSA95.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-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)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-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-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047325) is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-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-[(1-methylpyrazol-3-yl)amino]-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-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2ccn(C)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ZSFDZQVPDFOFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN7O2/c1-25-8-7-13(23-25)21-14-9-12(15-17(22-14)24-26(2)18(15)27)20-11-6-4-5-10(19)16(11)28-3/h4-8,12,14-15,17,20,22,24H,9H2,1-3H3,(H,21,23).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 389.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).