1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile

C23H26F2N8 — CID 135388305

IUPAC1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(CN)CCN(c2cnc3c(N4CCC(C(F)F)c5cc(C#N)ccc54)n[nH]c3n2)CC1
InChIInChI=1S/C23H26F2N8/c1-23(13-27)5-8-32(9-6-23)18-12-28-19-21(29-18)30-31-22(19)33-7-4-15(20(24)25)16-10-14(11-26)2-3-17(16)33/h2-3,10,12,15,20H,4-9,13,27H2,1H3,(H,29,30,31)
InChIKeySPJYGIPHGYNXJE-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.68
Rot. Bonds4

About 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile

1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 135388305) has the molecular formula C23H26F2N8 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID135388305
Molecular FormulaC23H26F2N8
Molecular Weight452.51 g/mol
Exact Mass452.22
IUPAC Name1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(CN)CCN(c2cnc3c(N4CCC(C(F)F)c5cc(C#N)ccc54)n[nH]c3n2)CC1
InChIInChI=1S/C23H26F2N8/c1-23(13-27)5-8-32(9-6-23)18-12-28-19-21(29-18)30-31-22(19)33-7-4-15(20(24)25)16-10-14(11-26)2-3-17(16)33/h2-3,10,12,15,20H,4-9,13,27H2,1H3,(H,29,30,31)
InChIKeySPJYGIPHGYNXJE-UHFFFAOYSA-N
XLogP3.68
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 135388305) is 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is CC1(CN)CCN(c2cnc3c(N4CCC(C(F)F)c5cc(C#N)ccc54)n[nH]c3n2)CC1.
What is the InChIKey of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is SPJYGIPHGYNXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8/c1-23(13-27)5-8-32(9-6-23)18-12-28-19-21(29-18)30-31-22(19)33-7-4-15(20(24)25)16-10-14(11-26)2-3-17(16)33/h2-3,10,12,15,20H,4-9,13,27H2,1H3,(H,29,30,31).
What are the key properties of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(difluoromethyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 135388305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).