5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide

C15H15F3N6O3S — CID 155155202

IUPAC5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide
SMILESO=S(NCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C15H15F3N6O3S/c16-15(17,18)11(25)5-22-28(26)14-9-6-24(4-2-10(9)27-23-14)13-8-1-3-19-12(8)20-7-21-13/h1,3,7,11,22,25H,2,4-6H2,(H,19,20,21)
InChIKeyNLSYBCRVQMKMBU-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.04
Rot. Bonds5

About 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide

5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide (PubChem CID 155155202) has the molecular formula C15H15F3N6O3S and a molecular weight of 416.39 g/mol. Its IUPAC name is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide.

Molecular Properties

Compound Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide
PubChem CID155155202
Molecular FormulaC15H15F3N6O3S
Molecular Weight416.39 g/mol
Exact Mass416.09
IUPAC Name5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide
SMILESO=S(NCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C15H15F3N6O3S/c16-15(17,18)11(25)5-22-28(26)14-9-6-24(4-2-10(9)27-23-14)13-8-1-3-19-12(8)20-7-21-13/h1,3,7,11,22,25H,2,4-6H2,(H,19,20,21)
InChIKeyNLSYBCRVQMKMBU-UHFFFAOYSA-N
XLogP1.04
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide?
The IUPAC name of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide (CID 155155202) is 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide.
What is the SMILES notation for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide?
The canonical SMILES for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide is O=S(NCC(O)C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide?
The InChIKey is NLSYBCRVQMKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O3S/c16-15(17,18)11(25)5-22-28(26)14-9-6-24(4-2-10(9)27-23-14)13-8-1-3-19-12(8)20-7-21-13/h1,3,7,11,22,25H,2,4-6H2,(H,19,20,21).
What are the key properties of 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide?
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide has a molecular weight of 416.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-sulfinamide is sourced from PubChem (CID 155155202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).