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

C24H29F2N7O4 — CID 121409451

About (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 121409451) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• PubChem CID: 121409451
• Molecular Formula: C24H29F2N7O4
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
• SMILES: COC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
• InChI: InChI=1S/C24H29F2N7O4/c1-14(11-35-2)37-23-28-16(22(34)33-12-24(25,26)13-33)10-18(29-23)32-8-5-15(6-9-32)20-19-17(36-3)4-7-27-21(19)31-30-20/h4,7,10,14-15H,5-6,8-9,11-13H2,1-3H3,(H,27,30,31)/t14-/m1/s1
• InChIKey: QEFLPSWCHJPJSM-CQSZACIVSA-N
• XLogP: 2.65
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 121409451) is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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-(4-methoxy-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-(4-methoxy-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]nc4nccc(OC)c34)CC2)n1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?

The InChIKey is QEFLPSWCHJPJSM-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-14(11-35-2)37-23-28-16(22(34)33-12-24(25,26)13-33)10-18(29-23)32-8-5-15(6-9-32)20-19-17(36-3)4-7-27-21(19)31-30-20/h4,7,10,14-15H,5-6,8-9,11-13H2,1-3H3,(H,27,30,31)/t14-/m1/s1.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 517.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 121409451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).