3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol

C19H21F3N6O — CID 67949830

IUPAC3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
SMILESCC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H21F3N6O/c1-18(29,19(2,21)22)13-10-28(9-8-23-13)14-6-5-12(20)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)
InChIKeyJTZFUVZUJDQMCZ-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.34
Rot. Bonds4

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

3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol (PubChem CID 67949830) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
PubChem CID67949830
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
SMILESCC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H21F3N6O/c1-18(29,19(2,21)22)13-10-28(9-8-23-13)14-6-5-12(20)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)
InChIKeyJTZFUVZUJDQMCZ-UHFFFAOYSA-N
XLogP2.34
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?
The IUPAC name of 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol (CID 67949830) is 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol.
What is the SMILES notation for 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?
The canonical SMILES for 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol is CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?
The InChIKey is JTZFUVZUJDQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-18(29,19(2,21)22)13-10-28(9-8-23-13)14-6-5-12(20)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 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?
3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol has a molecular weight of 406.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol is sourced from PubChem (CID 67949830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).