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

C99H117F9N26O4 — CID 159541767

IUPAC(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.NCC1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H]
InChIInChI=1S/2C21H24F3N5O.2C20H24FN5O.C17H19FN6.H2/c2*1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18;2*1-12(2)10-13-11-26(9-7-16(13)27)17-6-5-15(21)19(23-17)18-14-4-3-8-22-20(14)25-24-18;18-13-5-6-14(24-8-2-3-11(9-19)10-24)21-16(13)15-12-4-1-7-20-17(12)23-22-15;/h2*3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28);2*3-6,8,12-13,16,27H,7,9-11H2,1-2H3,(H,22,24,25);1,4-7,11H,2-3,8-10,19H2,(H,20,22,23);1H/t4*13-,16-;;/m1010../s1
InChIKeyMEHMCAOCLNQUTF-IXMZSRGKSA-N
MW1906.18 g/mol
LogP17.91
Rot. Bonds19

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

(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen (PubChem CID 159541767) has the molecular formula C99H117F9N26O4 and a molecular weight of 1906.18 g/mol. Its IUPAC name is (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen.

Molecular Properties

Compound Name(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
PubChem CID159541767
Molecular FormulaC99H117F9N26O4
Molecular Weight1906.18 g/mol
Exact Mass1904.96
IUPAC Name(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.NCC1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H]
InChIInChI=1S/2C21H24F3N5O.2C20H24FN5O.C17H19FN6.H2/c2*1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18;2*1-12(2)10-13-11-26(9-7-16(13)27)17-6-5-15(21)19(23-17)18-14-4-3-8-22-20(14)25-24-18;18-13-5-6-14(24-8-2-3-11(9-19)10-24)21-16(13)15-12-4-1-7-20-17(12)23-22-15;/h2*3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28);2*3-6,8,12-13,16,27H,7,9-11H2,1-2H3,(H,22,24,25);1,4-7,11H,2-3,8-10,19H2,(H,20,22,23);1H/t4*13-,16-;;/m1010../s1
InChIKeyMEHMCAOCLNQUTF-IXMZSRGKSA-N
XLogP17.91
TPSA395.44 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms138
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.18
LogP ≤ 517.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The IUPAC name of (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen (CID 159541767) is (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen.
What is the SMILES notation for (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The canonical SMILES for (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen is CC(C)C[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@H]1O.CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.CC(C)C[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC[C@@H]1O.NCC1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].
What is the InChIKey of (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
The InChIKey is MEHMCAOCLNQUTF-IXMZSRGKSA-N. The full InChI is InChI=1S/2C21H24F3N5O.2C20H24FN5O.C17H19FN6.H2/c2*1-12(2)10-13-11-29(9-7-16(13)30)17-6-5-15(21(22,23)24)19(26-17)18-14-4-3-8-25-20(14)28-27-18;2*1-12(2)10-13-11-26(9-7-16(13)27)17-6-5-15(21)19(23-17)18-14-4-3-8-22-20(14)25-24-18;18-13-5-6-14(24-8-2-3-11(9-19)10-24)21-16(13)15-12-4-1-7-20-17(12)23-22-15;/h2*3-6,8,12-13,16,30H,7,9-11H2,1-2H3,(H,25,27,28);2*3-6,8,12-13,16,27H,7,9-11H2,1-2H3,(H,22,24,25);1,4-7,11H,2-3,8-10,19H2,(H,20,22,23);1H/t4*13-,16-;;/m1010../s1.
What are the key properties of (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen?
(3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen has a molecular weight of 1906.18 g/mol, XLogP of 17.91, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;(3R,4R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-4-ol;[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methanamine;(3S,4S)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;(3R,4R)-3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol;molecular hydrogen is sourced from PubChem (CID 159541767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).