(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C23H27F2N7O3 — CID 121409299

IUPAC(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H27F2N7O3/c1-14(11-34-2)35-22-27-17(21(33)32-12-23(24,25)13-32)10-18(28-22)31-8-5-15(6-9-31)19-16-4-3-7-26-20(16)30-29-19/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3,(H,26,29,30)/t14-/m1/s1
InChIKeyYBUHCWBUXFXCIJ-CQSZACIVSA-N
MW487.51 g/mol
LogP2.64
Rot. Bonds7

About (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409299) has the molecular formula C23H27F2N7O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID121409299
Molecular FormulaC23H27F2N7O3
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H27F2N7O3/c1-14(11-34-2)35-22-27-17(21(33)32-12-23(24,25)13-32)10-18(28-22)31-8-5-15(6-9-31)19-16-4-3-7-26-20(16)30-29-19/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3,(H,26,29,30)/t14-/m1/s1
InChIKeyYBUHCWBUXFXCIJ-CQSZACIVSA-N
XLogP2.64
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409299) is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is COC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is YBUHCWBUXFXCIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27F2N7O3/c1-14(11-34-2)35-22-27-17(21(33)32-12-23(24,25)13-32)10-18(28-22)31-8-5-15(6-9-31)19-16-4-3-7-26-20(16)30-29-19/h3-4,7,10,14-15H,5-6,8-9,11-13H2,1-2H3,(H,26,29,30)/t14-/m1/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 487.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).