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

C37H44F3N11O9S2 — CID 165021563

About 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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

3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 165021563) has the molecular formula C37H44F3N11O9S2 and a molecular weight of 907.95 g/mol. Its IUPAC name is 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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: 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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: 165021563
• Molecular Formula: C37H44F3N11O9S2
• Molecular Weight: 907.95 g/mol
• Exact Mass: 907.27
• IUPAC Name: 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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: CC(CCN)S(C)(=O)=O.CS(=O)(=O)C(CCCC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
• InChI: InChI=1S/C19H20F3N5O4S.C13H11N5O3.C5H13NO2S/c1-32(29,30)15(19(20,21)22)4-2-3-13(28)16-12-9-27(8-6-14(12)31-26-16)18-11-5-7-23-17(11)24-10-25-18;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;1-5(3-4-6)9(2,7)8/h5,7,10,15H,2-4,6,8-9H2,1H3,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);5H,3-4,6H2,1-2H3
• InChIKey: LFTDQJILLWSTKZ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 290.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 165021563) is 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 CC(CCN)S(C)(=O)=O.CS(=O)(=O)C(CCCC(=O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)C(F)(F)F.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.

What is the InChIKey of 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 LFTDQJILLWSTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4S.C13H11N5O3.C5H13NO2S/c1-32(29,30)15(19(20,21)22)4-2-3-13(28)16-12-9-27(8-6-14(12)31-26-16)18-11-5-7-23-17(11)24-10-25-18;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;1-5(3-4-6)9(2,7)8/h5,7,10,15H,2-4,6,8-9H2,1H3,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);5H,3-4,6H2,1-2H3.

What are the key properties of 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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?

3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 907.95 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonylbutan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;6,6,6-trifluoro-5-methylsulfonyl-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 165021563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).