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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde

C90H116F3N25O16S — CID 165047020

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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 165047020) has the molecular formula C90H116F3N25O16S and a molecular weight of 1893.14 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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165047020
• Molecular Formula: C90H116F3N25O16S
• Molecular Weight: 1893.14 g/mol
• Exact Mass: 1891.87
• 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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CC(CCN)C1.CS(=O)(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F
• InChI: InChI=1S/C24H30N6O4.C20H24N6O4S.C19H22N6O2.C13H11N5O3.C10H20N2O2.C2HF3O.2CH4/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;1-31(28,29)26-9-13(10-26)3-2-4-16(27)18-15-11-25(8-6-17(15)30-24-18)20-14-5-7-21-19(14)22-12-23-20;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;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;3-2(4,5)1-6;;/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23);4,6,11-12,20H,1-3,5,7-10H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);8H,4-7,11H2,1-3H3;1H;2*1H4
• InChIKey: PBMLGMCMBPAIGD-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 523.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.14
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 165047020) 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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.C.CC(C)(C)OC(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.CC(C)(C)OC(=O)N1CC(CCN)C1.CS(=O)(=O)N1CC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is PBMLGMCMBPAIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C20H24N6O4S.C19H22N6O2.C13H11N5O3.C10H20N2O2.C2HF3O.2CH4/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;1-31(28,29)26-9-13(10-26)3-2-4-16(27)18-15-11-25(8-6-17(15)30-24-18)20-14-5-7-21-19(14)22-12-23-20;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;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;3-2(4,5)1-6;;/h7,9,14-15H,4-6,8,10-13H2,1-3H3,(H,25,26,27);5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23);4,6,11-12,20H,1-3,5,7-10H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);8H,4-7,11H2,1-3H3;1H;2*1H4.

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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1893.14 g/mol, XLogP of 11.99, 23 rotatable bonds, 7 hydrogen bond donors, and 33 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-(2-aminoethyl)azetidine-1-carboxylate;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;methane;4-(1-methylsulfonylazetidin-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;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165047020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).