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

C27H34F3N7O4 — CID 146047339

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

4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047339) has the molecular formula C27H34F3N7O4 and a molecular weight of 577.61 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-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]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 146047339
• Molecular Formula: C27H34F3N7O4
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.26
• IUPAC Name: 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COCc1ccc(NC2CC(Nc3ccc(C(=O)N4CCCC4)c(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
• InChI: InChI=1S/C27H34F3N7O4/c1-36-26(39)22-18(31-17-8-6-15(14-40-2)12-19(17)41-3)13-21(34-24(22)35-36)32-20-9-7-16(23(33-20)27(28,29)30)25(38)37-10-4-5-11-37/h6-9,12,18,21-22,24,31,34-35H,4-5,10-11,13-14H2,1-3H3,(H,32,33)
• InChIKey: XQNSULFIMNEEHT-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	2.62
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]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047339) is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(NC2CC(Nc3ccc(C(=O)N4CCCC4)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]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is XQNSULFIMNEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O4/c1-36-26(39)22-18(31-17-8-6-15(14-40-2)12-19(17)41-3)13-21(34-24(22)35-36)32-20-9-7-16(23(33-20)27(28,29)30)25(38)37-10-4-5-11-37/h6-9,12,18,21-22,24,31,34-35H,4-5,10-11,13-14H2,1-3H3,(H,32,33).

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

4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-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 577.61 g/mol, XLogP of 2.62, 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]-2-methyl-6-[[5-(pyrrolidine-1-carbonyl)-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 146047339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).