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

C20H21F3N6O — CID 67949820

IUPAC1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESOC1(C2CN(c3ccc(C(F)(F)F)c(-c4[nH]nc5ncccc45)n3)CCN2)CCC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-4-5-15(29-10-9-24-14(11-29)19(30)6-2-7-19)26-17(13)16-12-3-1-8-25-18(12)28-27-16/h1,3-5,8,14,24,30H,2,6-7,9-11H2,(H,25,27,28)
InChIKeyXTAWPCSJNXJMBS-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.73
Rot. Bonds3

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

1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol (PubChem CID 67949820) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
PubChem CID67949820
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol
SMILESOC1(C2CN(c3ccc(C(F)(F)F)c(-c4[nH]nc5ncccc45)n3)CCN2)CCC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-4-5-15(29-10-9-24-14(11-29)19(30)6-2-7-19)26-17(13)16-12-3-1-8-25-18(12)28-27-16/h1,3-5,8,14,24,30H,2,6-7,9-11H2,(H,25,27,28)
InChIKeyXTAWPCSJNXJMBS-UHFFFAOYSA-N
XLogP2.73
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol (CID 67949820) is 1-[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-[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-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol is OC1(C2CN(c3ccc(C(F)(F)F)c(-c4[nH]nc5ncccc45)n3)CCN2)CCC1.
What is the InChIKey of 1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
The InChIKey is XTAWPCSJNXJMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)13-4-5-15(29-10-9-24-14(11-29)19(30)6-2-7-19)26-17(13)16-12-3-1-8-25-18(12)28-27-16/h1,3-5,8,14,24,30H,2,6-7,9-11H2,(H,25,27,28).
What are the key properties of 1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]cyclobutan-1-ol?
1-[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 418.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 67949820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).