3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C37H39F6N11O7 — CID 165000334

About 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 165000334) has the molecular formula C37H39F6N11O7 and a molecular weight of 863.78 g/mol. Its IUPAC name is 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• PubChem CID: 165000334
• Molecular Formula: C37H39F6N11O7
• Molecular Weight: 863.78 g/mol
• Exact Mass: 863.29
• IUPAC Name: 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
• SMILES: Cc1c(C(=O)CC2CC(O)(C(F)(F)F)C2)noc1CCNc1ncnc2[nH]ccc12.NC1CC(O)(C(F)(F)F)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C19H20F3N5O3.C13H11N5O3.C5H8F3NO/c1-10-14(3-5-24-17-12-2-4-23-16(12)25-9-26-17)30-27-15(10)13(28)6-11-7-18(29,8-11)19(20,21)22;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;6-5(7,8)4(10)1-3(9)2-4/h2,4,9,11,29H,3,5-8H2,1H3,(H2,23,24,25,26);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,10H,1-2,9H2
• InChIKey: IDXGIOGNLIGUHR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 271.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The IUPAC name of 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 165000334) is 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The canonical SMILES for 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is Cc1c(C(=O)CC2CC(O)(C(F)(F)F)C2)noc1CCNc1ncnc2[nH]ccc12.NC1CC(O)(C(F)(F)F)C1.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

The InChIKey is IDXGIOGNLIGUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3.C13H11N5O3.C5H8F3NO/c1-10-14(3-5-24-17-12-2-4-23-16(12)25-9-26-17)30-27-15(10)13(28)6-11-7-18(29,8-11)19(20,21)22;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;6-5(7,8)4(10)1-3(9)2-4/h2,4,9,11,29H,3,5-8H2,1H3,(H2,23,24,25,26);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3,10H,1-2,9H2.

What are the key properties of 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?

3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 863.78 g/mol, XLogP of 4.79, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(trifluoromethyl)cyclobutan-1-ol;2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[4-methyl-5-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-1,2-oxazol-3-yl]ethanone;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165000334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).