3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C17H17F3N6 — CID 77384229

IUPAC3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C17H17F3N6/c1-10-9-26(8-7-21-10)13-5-4-12(17(18,19)20)15(23-13)14-11-3-2-6-22-16(11)25-24-14/h2-6,10,21H,7-9H2,1H3,(H,22,24,25)
InChIKeyQRGVHWQTTQBCJS-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.84
Rot. Bonds2

About 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 77384229) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID77384229
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C17H17F3N6/c1-10-9-26(8-7-21-10)13-5-4-12(17(18,19)20)15(23-13)14-11-3-2-6-22-16(11)25-24-14/h2-6,10,21H,7-9H2,1H3,(H,22,24,25)
InChIKeyQRGVHWQTTQBCJS-UHFFFAOYSA-N
XLogP2.84
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 77384229) is 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is QRGVHWQTTQBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6/c1-10-9-26(8-7-21-10)13-5-4-12(17(18,19)20)15(23-13)14-11-3-2-6-22-16(11)25-24-14/h2-6,10,21H,7-9H2,1H3,(H,22,24,25).
What are the key properties of 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 362.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 77384229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).