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

C22H27F3N6O3 — CID 146047314

IUPAC4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(NC2CC(Nc3cccc(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
InChIInChI=1S/C22H27F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-9,14,18-20,26,29-30H,10-11H2,1-3H3,(H,27,28)
InChIKeyXTLWTZFJYLSSNP-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.39
Rot. Bonds7

About 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047314) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methoxymethyl)anilino]-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047314
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(NC2CC(Nc3cccc(C(F)(F)F)n3)NC3NN(C)C(=O)C23)c(OC)c1
InChIInChI=1S/C22H27F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-9,14,18-20,26,29-30H,10-11H2,1-3H3,(H,27,28)
InChIKeyXTLWTZFJYLSSNP-UHFFFAOYSA-N
XLogP2.39
TPSA99.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(methoxymethyl)anilino]-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047314) is 4-[2-methoxy-4-(methoxymethyl)anilino]-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-[2-methoxy-4-(methoxymethyl)anilino]-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-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(NC2CC(Nc3cccc(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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XTLWTZFJYLSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-31-21(32)19-14(26-13-8-7-12(11-33-2)9-15(13)34-3)10-18(29-20(19)30-31)28-17-6-4-5-16(27-17)22(23,24)25/h4-9,14,18-20,26,29-30H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[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-[[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 480.49 g/mol, XLogP of 2.39, 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-[[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 146047314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).