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

C21H27FN6O3 — CID 146047323

IUPAC4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccnc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C21H27FN6O3/c1-28-21(29)18-15(24-14-6-4-5-13(22)19(14)31-3)10-17(26-20(18)27-28)25-16-9-12(11-30-2)7-8-23-16/h4-9,15,17-18,20,24,26-27H,10-11H2,1-3H3,(H,23,25)
InChIKeyHGBKIEIFUNYHDK-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.51
Rot. Bonds7

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

4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047323) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047323
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccnc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)c1
InChIInChI=1S/C21H27FN6O3/c1-28-21(29)18-15(24-14-6-4-5-13(22)19(14)31-3)10-17(26-20(18)27-28)25-16-9-12(11-30-2)7-8-23-16/h4-9,15,17-18,20,24,26-27H,10-11H2,1-3H3,(H,23,25)
InChIKeyHGBKIEIFUNYHDK-UHFFFAOYSA-N
XLogP1.51
TPSA99.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-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)-6-[[4-(methoxymethyl)-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-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047323) is 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-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-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-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-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccnc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)c1.
What is the InChIKey of 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is HGBKIEIFUNYHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-28-21(29)18-15(24-14-6-4-5-13(22)19(14)31-3)10-17(26-20(18)27-28)25-16-9-12(11-30-2)7-8-23-16/h4-9,15,17-18,20,24,26-27H,10-11H2,1-3H3,(H,23,25).
What are the key properties of 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-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 430.48 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyanilino)-6-[[4-(methoxymethyl)-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 146047323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).