1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol

C21H23F3N6O — CID 67949843

IUPAC1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1
InChIInChI=1S/C21H23F3N6O/c1-12-10-30(11-15(26-12)20(31)7-3-8-20)16-6-5-14(21(22,23)24)18(27-16)17-13-4-2-9-25-19(13)29-28-17/h2,4-6,9,12,15,26,31H,3,7-8,10-11H2,1H3,(H,25,28,29)
InChIKeyDXOIIVKMGJKUJS-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.12
Rot. Bonds3

About 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol

1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol (PubChem CID 67949843) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
PubChem CID67949843
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1
InChIInChI=1S/C21H23F3N6O/c1-12-10-30(11-15(26-12)20(31)7-3-8-20)16-6-5-14(21(22,23)24)18(27-16)17-13-4-2-9-25-19(13)29-28-17/h2,4-6,9,12,15,26,31H,3,7-8,10-11H2,1H3,(H,25,28,29)
InChIKeyDXOIIVKMGJKUJS-UHFFFAOYSA-N
XLogP3.12
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol (CID 67949843) is 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol is CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC(C2(O)CCC2)N1.
What is the InChIKey of 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
The InChIKey is DXOIIVKMGJKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12-10-30(11-15(26-12)20(31)7-3-8-20)16-6-5-14(21(22,23)24)18(27-16)17-13-4-2-9-25-19(13)29-28-17/h2,4-6,9,12,15,26,31H,3,7-8,10-11H2,1H3,(H,25,28,29).
What are the key properties of 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol has a molecular weight of 432.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).