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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde

C47H57F3N12O7 — CID 165074583

About 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde

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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde (PubChem CID 165074583) has the molecular formula C47H57F3N12O7 and a molecular weight of 959.04 g/mol. Its IUPAC name is 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165074583
• Molecular Formula: C47H57F3N12O7
• Molecular Weight: 959.04 g/mol
• Exact Mass: 958.44
• IUPAC Name: 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CCNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F
• InChI: InChI=1S/C25H32N6O4.C20H24N6O2.C2HF3O/c1-25(2,3)34-24(33)31-11-8-16(13-31)5-4-6-19(32)21-18-14-30(12-9-20(18)35-29-21)23-17-7-10-26-22(17)27-15-28-23;27-16(3-1-2-13-4-7-21-10-13)18-15-11-26(9-6-17(15)28-25-18)20-14-5-8-22-19(14)23-12-24-20;3-2(4,5)1-6/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3,(H,26,27,28);5,8,12-13,21H,1-4,6-7,9-11H2,(H,22,23,24);1H
• InChIKey: UCDAWYDUPVKCKM-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 234.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.04
LogP ≤ 5	7.34
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 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde (CID 165074583) is 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(CCCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)C1.O=C(CCCC1CCNC1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=CC(F)(F)F.

What is the InChIKey of 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde?

The InChIKey is UCDAWYDUPVKCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4.C20H24N6O2.C2HF3O/c1-25(2,3)34-24(33)31-11-8-16(13-31)5-4-6-19(32)21-18-14-30(12-9-20(18)35-29-21)23-17-7-10-26-22(17)27-15-28-23;27-16(3-1-2-13-4-7-21-10-13)18-15-11-26(9-6-17(15)28-25-18)20-14-5-8-22-19(14)23-12-24-20;3-2(4,5)1-6/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3,(H,26,27,28);5,8,12-13,21H,1-4,6-7,9-11H2,(H,22,23,24);1H.

What are the key properties of 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde?

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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde has a molecular weight of 959.04 g/mol, XLogP of 7.34, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]pyrrolidine-1-carboxylate;4-pyrrolidin-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;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165074583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).