5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one

C23H21FN4O3 — CID 135993671

IUPAC5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(CNC[C@H]3COc4ccccc4O3)cc12
InChIInChI=1S/C23H21FN4O3/c1-14-19-10-15(11-25-12-18-13-30-20-4-2-3-5-21(20)31-18)23(29)26-22(19)28(27-14)17-8-6-16(24)7-9-17/h2-10,18,25H,11-13H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyTUPXMHWKJIJXNO-SFHVURJKSA-N
MW420.44 g/mol
LogP3.09
Rot. Bonds5

About 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one

5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135993671) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135993671
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(CNC[C@H]3COc4ccccc4O3)cc12
InChIInChI=1S/C23H21FN4O3/c1-14-19-10-15(11-25-12-18-13-30-20-4-2-3-5-21(20)31-18)23(29)26-22(19)28(27-14)17-8-6-16(24)7-9-17/h2-10,18,25H,11-13H2,1H3,(H,26,29)/t18-/m0/s1
InChIKeyTUPXMHWKJIJXNO-SFHVURJKSA-N
XLogP3.09
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135993671) is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(CNC[C@H]3COc4ccccc4O3)cc12.
What is the InChIKey of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is TUPXMHWKJIJXNO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-19-10-15(11-25-12-18-13-30-20-4-2-3-5-21(20)31-18)23(29)26-22(19)28(27-14)17-8-6-16(24)7-9-17/h2-10,18,25H,11-13H2,1H3,(H,26,29)/t18-/m0/s1.
What are the key properties of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 420.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135993671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).