3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C19H24FN6+ — CID 143931194

IUPAC3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[NH2+]1
InChIInChI=1S/C19H23FN6/c1-12(2)10-13-11-26(9-8-21-13)16-6-5-15(20)18(23-16)17-14-4-3-7-22-19(14)25-24-17/h3-7,12-13,21H,8-11H2,1-2H3,(H,22,24,25)/p+1/t13-/m0/s1
InChIKeyMCQPMCDEXWCMDM-ZDUSSCGKSA-O
MW355.44 g/mol
LogP1.96
Rot. Bonds4

About 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 143931194) has the molecular formula C19H24FN6+ and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID143931194
Molecular FormulaC19H24FN6+
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[NH2+]1
InChIInChI=1S/C19H23FN6/c1-12(2)10-13-11-26(9-8-21-13)16-6-5-15(20)18(23-16)17-14-4-3-7-22-19(14)25-24-17/h3-7,12-13,21H,8-11H2,1-2H3,(H,22,24,25)/p+1/t13-/m0/s1
InChIKeyMCQPMCDEXWCMDM-ZDUSSCGKSA-O
XLogP1.96
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

3-[3-fluoro-6-[(3S)-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949894
3-[3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 160924712
[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]azetidin-3-yl]methanamine
CID 67949944
1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-N-methylpiperidin-4-amine;molecular hydrogen
CID 158340676
(3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen
CID 157434128
1-[(3R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2-methylpropan-1-amine;molecular hydrogen
CID 160956328
1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine
CID 67949940
3-[3-methyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67950023
(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 118527206
1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-6-(2-methylpropyl)-1,4-diazepan-6-ol
CID 67949785
3-[3-fluoro-6-[3-(2-methoxypropan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949776
3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
CID 67949830

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 143931194) is 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[NH2+]1.
What is the InChIKey of 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is MCQPMCDEXWCMDM-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H23FN6/c1-12(2)10-13-11-26(9-8-21-13)16-6-5-15(20)18(23-16)17-14-4-3-7-22-19(14)25-24-17/h3-7,12-13,21H,8-11H2,1-2H3,(H,22,24,25)/p+1/t13-/m0/s1.
What are the key properties of 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 355.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 143931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).