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

C20H22F4N6O2 — CID 146047333

IUPAC4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cccc(C(F)(F)F)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H22F4N6O2/c1-30-19(31)16-12(25-11-6-3-5-10(21)17(11)32-2)9-15(28-18(16)29-30)27-14-8-4-7-13(26-14)20(22,23)24/h3-8,12,15-16,18,25,28-29H,9H2,1-2H3,(H,26,27)
InChIKeyJKKVZUWGSBXIOZ-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.38
Rot. Bonds5

About 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047333) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047333
Molecular FormulaC20H22F4N6O2
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(F)cccc1NC1CC(Nc2cccc(C(F)(F)F)n2)NC2NN(C)C(=O)C12
InChIInChI=1S/C20H22F4N6O2/c1-30-19(31)16-12(25-11-6-3-5-10(21)17(11)32-2)9-15(28-18(16)29-30)27-14-8-4-7-13(26-14)20(22,23)24/h3-8,12,15-16,18,25,28-29H,9H2,1-2H3,(H,26,27)
InChIKeyJKKVZUWGSBXIOZ-UHFFFAOYSA-N
XLogP2.38
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047333) is 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(F)cccc1NC1CC(Nc2cccc(C(F)(F)F)n2)NC2NN(C)C(=O)C12.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is JKKVZUWGSBXIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-30-19(31)16-12(25-11-6-3-5-10(21)17(11)32-2)9-15(28-18(16)29-30)27-14-8-4-7-13(26-14)20(22,23)24/h3-8,12,15-16,18,25,28-29H,9H2,1-2H3,(H,26,27).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[[6-(trifluoromethyl)-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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 454.43 g/mol, XLogP of 2.38, 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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).