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

C23H29F3N6O4 — CID 146047350

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

4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047350) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 146047350
• Molecular Formula: C23H29F3N6O4
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COCc1ccc(NC2CC(Nc3ccc(OC)c(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
• InChI: InChI=1S/C23H29F3N6O4/c1-32-22(33)19-14(27-13-6-5-12(11-34-2)9-16(13)36-4)10-18(30-21(19)31-32)28-17-8-7-15(35-3)20(29-17)23(24,25)26/h5-9,14,18-19,21,27,30-31H,10-11H2,1-4H3,(H,28,29)
• InChIKey: PTHUJGDCCVTOEF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 109.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047350) is 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(NC2CC(Nc3ccc(OC)c(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1.

What is the InChIKey of 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is PTHUJGDCCVTOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-32-22(33)19-14(27-13-6-5-12(11-34-2)9-16(13)36-4)10-18(30-21(19)31-32)28-17-8-7-15(35-3)20(29-17)23(24,25)26/h5-9,14,18-19,21,27,30-31H,10-11H2,1-4H3,(H,28,29).

What are the key properties of 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-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 510.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-4-(methoxymethyl)anilino]-6-[[5-methoxy-6-(trifluoromethyl)-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 146047350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).