5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one

C35H37F6N11O5 — CID 165061302

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-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;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one (PubChem CID 165061302) has the molecular formula C35H37F6N11O5 and a molecular weight of 805.74 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one.

Molecular Properties

• Compound Name: 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one
• PubChem CID: 165061302
• Molecular Formula: C35H37F6N11O5
• Molecular Weight: 805.74 g/mol
• Exact Mass: 805.29
• IUPAC Name: 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one
• SMILES: NCCCC(F)(F)F.O=C(CCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C18H18F3N5O2.C13H11N5O3.C4H8F3N/c19-18(20,21)6-2-1-3-13(27)15-12-9-26(8-5-14(12)28-25-15)17-11-4-7-22-16(11)23-10-24-17;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;5-4(6,7)2-1-3-8/h4,7,10H,1-3,5-6,8-9H2,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);1-3,8H2
• InChIKey: RGCPVKRZZLBYJA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 222.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one (CID 165061302) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one.

What is the SMILES notation for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The canonical SMILES for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one is NCCCC(F)(F)F.O=C(CCCCC(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one?

The InChIKey is RGCPVKRZZLBYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2.C13H11N5O3.C4H8F3N/c19-18(20,21)6-2-1-3-13(27)15-12-9-26(8-5-14(12)28-25-15)17-11-4-7-22-16(11)23-10-24-17;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;5-4(6,7)2-1-3-8/h4,7,10H,1-3,5-6,8-9H2,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);1-3,8H2.

What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-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;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one has a molecular weight of 805.74 g/mol, XLogP of 6.31, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;4,4,4-trifluorobutan-1-amine;6,6,6-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]hexan-1-one is sourced from PubChem (CID 165061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).