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

C22H25F3N8O3 — CID 121409360

IUPAC4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C22H25F3N8O3/c23-22(24,25)12-27-19(34)18-28-20(30-21(29-18)36-11-14-3-2-10-35-14)33-8-5-13(6-9-33)16-15-4-1-7-26-17(15)32-31-16/h1,4,7,13-14H,2-3,5-6,8-12H2,(H,27,34)(H,26,31,32)/t14-/m1/s1
InChIKeyBJFNTZKGCAFSFH-CQSZACIVSA-N
MW506.49 g/mol
LogP2.38
Rot. Bonds7

About 4-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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 121409360) has the molecular formula C22H25F3N8O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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 CID121409360
Molecular FormulaC22H25F3N8O3
Molecular Weight506.49 g/mol
Exact Mass506.20
IUPAC Name4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C22H25F3N8O3/c23-22(24,25)12-27-19(34)18-28-20(30-21(29-18)36-11-14-3-2-10-35-14)33-8-5-13(6-9-33)16-15-4-1-7-26-17(15)32-31-16/h1,4,7,13-14H,2-3,5-6,8-12H2,(H,27,34)(H,26,31,32)/t14-/m1/s1
InChIKeyBJFNTZKGCAFSFH-CQSZACIVSA-N
XLogP2.38
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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 121409360) is 4-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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 O=C(NCC(F)(F)F)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methoxy]-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 BJFNTZKGCAFSFH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F3N8O3/c23-22(24,25)12-27-19(34)18-28-20(30-21(29-18)36-11-14-3-2-10-35-14)33-8-5-13(6-9-33)16-15-4-1-7-26-17(15)32-31-16/h1,4,7,13-14H,2-3,5-6,8-12H2,(H,27,34)(H,26,31,32)/t14-/m1/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-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 506.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methoxy]-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 121409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).