(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

C24H28F2N6O3 — CID 126680766

IUPAC(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C24H28F2N6O3/c1-15(12-34-2)35-23-29-18(22(33)32-13-24(25,26)14-32)10-20(30-23)31-8-5-16(6-9-31)21-17-4-3-7-27-19(17)11-28-21/h3-4,7,10,15-16H,5-6,8-9,11-14H2,1-2H3/t15-/m1/s1
InChIKeyYQEYTOHCJOQBSR-OAHLLOKOSA-N
MW486.52 g/mol
LogP2.60
Rot. Bonds7

About (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (PubChem CID 126680766) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-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-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
PubChem CID126680766
Molecular FormulaC24H28F2N6O3
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C24H28F2N6O3/c1-15(12-34-2)35-23-29-18(22(33)32-13-24(25,26)14-32)10-20(30-23)31-8-5-16(6-9-31)21-17-4-3-7-27-19(17)11-28-21/h3-4,7,10,15-16H,5-6,8-9,11-14H2,1-2H3/t15-/m1/s1
InChIKeyYQEYTOHCJOQBSR-OAHLLOKOSA-N
XLogP2.60
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone with MolForge

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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-(7H-pyrrolo[3,4-b]pyridin-5-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-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone (CID 126680766) is (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-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-(7H-pyrrolo[3,4-b]pyridin-5-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-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is COC[C@@H](C)Oc1nc(C(=O)N2CC(F)(F)C2)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
The InChIKey is YQEYTOHCJOQBSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-15(12-34-2)35-23-29-18(22(33)32-13-24(25,26)14-32)10-20(30-23)31-8-5-16(6-9-31)21-17-4-3-7-27-19(17)11-28-21/h3-4,7,10,15-16H,5-6,8-9,11-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone has a molecular weight of 486.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 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-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 126680766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).