[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite

C18H16F4N6O2S — CID 155701859

About [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite

[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite (PubChem CID 155701859) has the molecular formula C18H16F4N6O2S and a molecular weight of 456.43 g/mol. Its IUPAC name is [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite
• PubChem CID: 155701859
• Molecular Formula: C18H16F4N6O2S
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.10
• IUPAC Name: [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite
• SMILES: O=C(NCCC(F)(F)F)c1onc2c1CN(c1ncnc3c1ccn3SF)CC21CC1
• InChI: InChI=1S/C18H16F4N6O2S/c19-18(20,21)4-5-23-16(29)12-11-7-27(8-17(2-3-17)13(11)26-30-12)14-10-1-6-28(31-22)15(10)25-9-24-14/h1,6,9H,2-5,7-8H2,(H,23,29)
• InChIKey: LMVWNYYAWCJONS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?

The IUPAC name of [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite (CID 155701859) is [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite.

What is the SMILES notation for [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?

The canonical SMILES for [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite is O=C(NCCC(F)(F)F)c1onc2c1CN(c1ncnc3c1ccn3SF)CC21CC1.

What is the InChIKey of [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?

The InChIKey is LMVWNYYAWCJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O2S/c19-18(20,21)4-5-23-16(29)12-11-7-27(8-17(2-3-17)13(11)26-30-12)14-10-1-6-28(31-22)15(10)25-9-24-14/h1,6,9H,2-5,7-8H2,(H,23,29).

What are the key properties of [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?

[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite has a molecular weight of 456.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite is sourced from PubChem (CID 155701859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).