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

C21H25F3N6O — CID 67949783

IUPAC(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESCC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N
InChIInChI=1S/C21H25F3N6O/c1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29)/t15-,20-/m1/s1
InChIKeyFRQJQMNSDIMHCL-FOIQADDNSA-N
MW434.47 g/mol
LogP3.35
Rot. Bonds4

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

(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (PubChem CID 67949783) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
PubChem CID67949783
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
SMILESCC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N
InChIInChI=1S/C21H25F3N6O/c1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29)/t15-,20-/m1/s1
InChIKeyFRQJQMNSDIMHCL-FOIQADDNSA-N
XLogP3.35
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (CID 67949783) is (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is CC(C)C[C@@]1(O)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1N.
What is the InChIKey of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
The InChIKey is FRQJQMNSDIMHCL-FOIQADDNSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-12(2)10-20(31)11-30(9-7-15(20)25)16-6-5-14(21(22,23)24)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11,25H2,1-2H3,(H,26,28,29)/t15-,20-/m1/s1.
What are the key properties of (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?
(3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol has a molecular weight of 434.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 67949783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).