4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C45H53F3N12O7 — CID 165037800

About 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde

4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 165037800) has the molecular formula C45H53F3N12O7 and a molecular weight of 930.99 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165037800
• Molecular Formula: C45H53F3N12O7
• Molecular Weight: 930.99 g/mol
• Exact Mass: 930.41
• IUPAC Name: 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F
• InChI: InChI=1S/C24H30N6O4.C19H22N6O2.C2HF3O/c1-24(2,3)33-23(32)30-11-15(12-30)5-4-6-18(31)20-17-13-29(10-8-19(17)34-28-20)22-16-7-9-25-21(16)26-14-27-22;26-15(3-1-2-12-8-20-9-12)17-14-10-25(7-5-16(14)27-24-17)19-13-4-6-21-18(13)22-11-23-19;3-2(4,5)1-6/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);4,6,11-12,20H,1-3,5,7-10H2,(H,21,22,23);1H
• InChIKey: NQSVWEDUXPESAW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 234.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.99
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 165037800) is 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F.

What is the InChIKey of 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is NQSVWEDUXPESAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C19H22N6O2.C2HF3O/c1-24(2,3)33-23(32)30-11-15(12-30)5-4-6-18(31)20-17-13-29(10-8-19(17)34-28-20)22-16-7-9-25-21(16)26-14-27-22;26-15(3-1-2-12-8-20-9-12)17-14-10-25(7-5-16(14)27-24-17)19-13-4-6-21-18(13)22-11-23-19;3-2(4,5)1-6/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);4,6,11-12,20H,1-3,5,7-10H2,(H,21,22,23);1H.

What are the key properties of 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 930.99 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;tert-butyl 3-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]azetidine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165037800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).