[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone

C17H15F3N6O2 — CID 155154967

IUPAC[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone
SMILESO=C(c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)N1CCC1C(F)(F)F
InChIInChI=1S/C17H15F3N6O2/c18-17(19,20)12-3-6-26(12)16(27)13-10-7-25(5-2-11(10)28-24-13)15-9-1-4-21-14(9)22-8-23-15/h1,4,8,12H,2-3,5-7H2,(H,21,22,23)
InChIKeyMUJPVAQIYRQBJS-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.29
Rot. Bonds2

About [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone

[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 155154967) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID155154967
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone
SMILESO=C(c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)N1CCC1C(F)(F)F
InChIInChI=1S/C17H15F3N6O2/c18-17(19,20)12-3-6-26(12)16(27)13-10-7-25(5-2-11(10)28-24-13)15-9-1-4-21-14(9)22-8-23-15/h1,4,8,12H,2-3,5-7H2,(H,21,22,23)
InChIKeyMUJPVAQIYRQBJS-UHFFFAOYSA-N
XLogP2.29
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone (CID 155154967) is [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone is O=C(c1noc2c1CN(c1ncnc3[nH]ccc13)CC2)N1CCC1C(F)(F)F.
What is the InChIKey of [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is MUJPVAQIYRQBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c18-17(19,20)12-3-6-26(12)16(27)13-10-7-25(5-2-11(10)28-24-13)15-9-1-4-21-14(9)22-8-23-15/h1,4,8,12H,2-3,5-7H2,(H,21,22,23).
What are the key properties of [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone?
[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 392.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-[2-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 155154967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).