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

C33H36F3N11O7 — CID 165088949

About 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one

1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (PubChem CID 165088949) has the molecular formula C33H36F3N11O7 and a molecular weight of 755.72 g/mol. Its IUPAC name is 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• PubChem CID: 165088949
• Molecular Formula: C33H36F3N11O7
• Molecular Weight: 755.72 g/mol
• Exact Mass: 755.28
• IUPAC Name: 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
• SMILES: CC(O)CN.O=C(CCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C17H16F3N5O3.C13H11N5O3.C3H9NO/c18-17(19,20)13(27)2-1-11(26)14-10-7-25(6-4-12(10)28-24-14)16-9-3-5-21-15(9)22-8-23-16;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;1-3(5)2-4/h3,5,8,13,27H,1-2,4,6-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,5H,2,4H2,1H3
• InChIKey: WJJQVMPZXPZCRY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 262.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one (CID 165088949) is 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one.

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

The canonical SMILES for 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is CC(O)CN.O=C(CCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

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

The InChIKey is WJJQVMPZXPZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3.C13H11N5O3.C3H9NO/c18-17(19,20)13(27)2-1-11(26)14-10-7-25(6-4-12(10)28-24-14)16-9-3-5-21-15(9)22-8-23-16;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;1-3(5)2-4/h3,5,8,13,27H,1-2,4,6-7H2,(H,21,22,23);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,5H,2,4H2,1H3.

What are the key properties of 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one?

1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one has a molecular weight of 755.72 g/mol, XLogP of 2.93, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-ol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-hydroxy-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 165088949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).