[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol

C18H18F3N5O — CID 67949840

IUPAC[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h1,4-7,11,27H,2-3,8-10H2,(H,22,24,25)
InChIKeyZLQKVQYIBZCROF-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.25
Rot. Bonds3

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

[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (PubChem CID 67949840) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
PubChem CID67949840
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h1,4-7,11,27H,2-3,8-10H2,(H,22,24,25)
InChIKeyZLQKVQYIBZCROF-UHFFFAOYSA-N
XLogP3.25
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (CID 67949840) is [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is OCC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.
What is the InChIKey of [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The InChIKey is ZLQKVQYIBZCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)13-5-6-14(26-8-2-3-11(9-26)10-27)23-16(13)15-12-4-1-7-22-17(12)25-24-15/h1,4-7,11,27H,2-3,8-10H2,(H,22,24,25).
What are the key properties of [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 377.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 67949840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).