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

C19H19F5N6O — CID 53354172

IUPAC2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H19F5N6O/c1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14/h2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29)
InChIKeyRXEOSSBGRJOELV-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.78
Rot. Bonds4

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

2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 53354172) has the molecular formula C19H19F5N6O and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
PubChem CID53354172
Molecular FormulaC19H19F5N6O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol
SMILESCC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H19F5N6O/c1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14/h2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29)
InChIKeyRXEOSSBGRJOELV-UHFFFAOYSA-N
XLogP2.78
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol (CID 53354172) is 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol is CC(O)(CC(F)(F)F)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
The InChIKey is RXEOSSBGRJOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O/c1-18(31,9-19(22,23)24)13-8-30(6-5-25-13)17-12(21)7-11(20)15(27-17)14-10-3-2-4-26-16(10)29-28-14/h2-4,7,13,25,31H,5-6,8-9H2,1H3,(H,26,28,29).
What are the key properties of 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol?
2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 442.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 53354172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).