4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

C21H25F3N8O3 — CID 121409559

IUPAC4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C21H25F3N8O3/c1-12(10-34-2)35-20-28-17(18(33)26-11-21(22,23)24)27-19(29-20)32-8-5-13(6-9-32)15-14-4-3-7-25-16(14)31-30-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,33)(H,25,30,31)/t12-/m1/s1
InChIKeyGGZXNBXVWSTNDU-GFCCVEGCSA-N
MW494.48 g/mol
LogP2.23
Rot. Bonds8

About 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409559) has the molecular formula C21H25F3N8O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
PubChem CID121409559
Molecular FormulaC21H25F3N8O3
Molecular Weight494.48 g/mol
Exact Mass494.20
IUPAC Name4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C21H25F3N8O3/c1-12(10-34-2)35-20-28-17(18(33)26-11-21(22,23)24)27-19(29-20)32-8-5-13(6-9-32)15-14-4-3-7-25-16(14)31-30-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,33)(H,25,30,31)/t12-/m1/s1
InChIKeyGGZXNBXVWSTNDU-GFCCVEGCSA-N
XLogP2.23
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (CID 121409559) is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is GGZXNBXVWSTNDU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25F3N8O3/c1-12(10-34-2)35-20-28-17(18(33)26-11-21(22,23)24)27-19(29-20)32-8-5-13(6-9-32)15-14-4-3-7-25-16(14)31-30-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,26,33)(H,25,30,31)/t12-/m1/s1.
What are the key properties of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 494.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).