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

C22H27F3N6O — CID 67949963

IUPAC[4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N
InChIInChI=1S/C22H27F3N6O/c1-13(2)10-21(12-32)11-31(9-7-16(21)26)17-6-5-15(22(23,24)25)19(28-17)18-14-4-3-8-27-20(14)30-29-18/h3-6,8,13,16,32H,7,9-12,26H2,1-2H3,(H,27,29,30)
InChIKeyWYZWDISYKVGZCH-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.60
Rot. Bonds5

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

[4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (PubChem CID 67949963) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
PubChem CID67949963
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name[4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol
SMILESCC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N
InChIInChI=1S/C22H27F3N6O/c1-13(2)10-21(12-32)11-31(9-7-16(21)26)17-6-5-15(22(23,24)25)19(28-17)18-14-4-3-8-27-20(14)30-29-18/h3-6,8,13,16,32H,7,9-12,26H2,1-2H3,(H,27,29,30)
InChIKeyWYZWDISYKVGZCH-UHFFFAOYSA-N
XLogP3.60
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The IUPAC name of [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol (CID 67949963) is [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol.
What is the SMILES notation for [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The canonical SMILES for [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is CC(C)CC1(CO)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1N.
What is the InChIKey of [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
The InChIKey is WYZWDISYKVGZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-13(2)10-21(12-32)11-31(9-7-16(21)26)17-6-5-15(22(23,24)25)19(28-17)18-14-4-3-8-27-20(14)30-29-18/h3-6,8,13,16,32H,7,9-12,26H2,1-2H3,(H,27,29,30).
What are the key properties of [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol?
[4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 448.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 67949963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).