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

C19H21F3N6O — CID 45101294

IUPAC2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
SMILESCC(C)(O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H21F3N6O/c1-18(2,29)13-10-28(9-8-23-13)14-6-5-12(19(20,21)22)16(25-14)15-11-4-3-7-24-17(11)27-26-15/h3-7,13,23,29H,8-10H2,1-2H3,(H,24,26,27)
InChIKeyNHOWYZYAHJRQMX-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.59
Rot. Bonds3

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

2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (PubChem CID 45101294) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
PubChem CID45101294
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol
SMILESCC(C)(O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H21F3N6O/c1-18(2,29)13-10-28(9-8-23-13)14-6-5-12(19(20,21)22)16(25-14)15-11-4-3-7-24-17(11)27-26-15/h3-7,13,23,29H,8-10H2,1-2H3,(H,24,26,27)
InChIKeyNHOWYZYAHJRQMX-UHFFFAOYSA-N
XLogP2.59
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol (CID 45101294) is 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is CC(C)(O)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
The InChIKey is NHOWYZYAHJRQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-18(2,29)13-10-28(9-8-23-13)14-6-5-12(19(20,21)22)16(25-14)15-11-4-3-7-24-17(11)27-26-15/h3-7,13,23,29H,8-10H2,1-2H3,(H,24,26,27).
What are the key properties of 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol?
2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol has a molecular weight of 406.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]propan-2-ol is sourced from PubChem (CID 45101294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).