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

C23H29F3N6O3 — CID 146047340

IUPAC4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(NC2CC(Nc3ccc(C)c(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
InChIInChI=1S/C23H29F3N6O3/c1-12-5-8-17(29-20(12)23(24,25)26)28-18-10-15(19-21(30-18)31-32(2)22(19)33)27-14-7-6-13(11-34-3)9-16(14)35-4/h5-9,15,18-19,21,27,30-31H,10-11H2,1-4H3,(H,28,29)
InChIKeyNQRXFNKUCYZIOD-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047340) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047340
Molecular FormulaC23H29F3N6O3
Molecular Weight494.52 g/mol
Exact Mass494.23
IUPAC Name4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(NC2CC(Nc3ccc(C)c(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
InChIInChI=1S/C23H29F3N6O3/c1-12-5-8-17(29-20(12)23(24,25)26)28-18-10-15(19-21(30-18)31-32(2)22(19)33)27-14-7-6-13(11-34-3)9-16(14)35-4/h5-9,15,18-19,21,27,30-31H,10-11H2,1-4H3,(H,28,29)
InChIKeyNQRXFNKUCYZIOD-UHFFFAOYSA-N
XLogP2.69
TPSA99.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047340) is 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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-methyl-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-methyl-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)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-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NQRXFNKUCYZIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c1-12-5-8-17(29-20(12)23(24,25)26)28-18-10-15(19-21(30-18)31-32(2)22(19)33)27-14-7-6-13(11-34-3)9-16(14)35-4/h5-9,15,18-19,21,27,30-31H,10-11H2,1-4H3,(H,28,29).
What are the key properties of 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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-methyl-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 494.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[5-methyl-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 146047340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).