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

C21H23F4N5O — CID 67949788

IUPAC(3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)C[C@]1(F)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O
InChIInChI=1S/C21H23F4N5O/c1-12(2)10-20(22)11-30(9-7-15(20)31)16-6-5-14(21(23,24)25)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11H2,1-2H3,(H,26,28,29)/t15?,20-/m0/s1
InChIKeyOSFLUFHNEXCYTK-MBABXSBOSA-N
MW437.44 g/mol
LogP4.36
Rot. Bonds4

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

(3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (PubChem CID 67949788) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
PubChem CID67949788
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name(3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)C[C@]1(F)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O
InChIInChI=1S/C21H23F4N5O/c1-12(2)10-20(22)11-30(9-7-15(20)31)16-6-5-14(21(23,24)25)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11H2,1-2H3,(H,26,28,29)/t15?,20-/m0/s1
InChIKeyOSFLUFHNEXCYTK-MBABXSBOSA-N
XLogP4.36
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The IUPAC name of (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol (CID 67949788) is (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol.
What is the SMILES notation for (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The canonical SMILES for (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is CC(C)C[C@]1(F)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O.
What is the InChIKey of (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
The InChIKey is OSFLUFHNEXCYTK-MBABXSBOSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-12(2)10-20(22)11-30(9-7-15(20)31)16-6-5-14(21(23,24)25)18(27-16)17-13-4-3-8-26-19(13)29-28-17/h3-6,8,12,15,31H,7,9-11H2,1-2H3,(H,26,28,29)/t15?,20-/m0/s1.
What are the key properties of (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol?
(3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 437.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 67949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).