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

C20H25FN6O2 — CID 146047331

IUPAC4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H25FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-8,10,14,16-17,19,23,25-26H,9H2,1-3H3,(H,22,24)
InChIKeyYBRLHDDVQZMSIZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.67
Rot. Bonds5

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

4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047331) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047331
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H25FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-8,10,14,16-17,19,23,25-26H,9H2,1-3H3,(H,22,24)
InChIKeyYBRLHDDVQZMSIZ-UHFFFAOYSA-N
XLogP1.67
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047331) is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2ccc(C)cn2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is YBRLHDDVQZMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-11-7-8-15(22-10-11)24-16-9-14(17-19(25-16)26-27(2)20(17)28)23-13-6-4-5-12(21)18(13)29-3/h4-8,10,14,16-17,19,23,25-26H,9H2,1-3H3,(H,22,24).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 400.46 g/mol, XLogP of 1.67, 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-[(5-methyl-2-pyridinyl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).