2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide

C14H9F3N4O2 — CID 170214177

IUPAC2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)C(F)(F)F
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)13(22)21-8-1-3-9(4-2-8)23-12-10-5-6-18-11(10)19-7-20-12/h1-7H,(H,21,22)(H,18,19,20)
InChIKeyYLNXLHWEUIUJTE-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.25
Rot. Bonds3

About 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide

2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide (PubChem CID 170214177) has the molecular formula C14H9F3N4O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
PubChem CID170214177
Molecular FormulaC14H9F3N4O2
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)C(F)(F)F
InChIInChI=1S/C14H9F3N4O2/c15-14(16,17)13(22)21-8-1-3-9(4-2-8)23-12-10-5-6-18-11(10)19-7-20-12/h1-7H,(H,21,22)(H,18,19,20)
InChIKeyYLNXLHWEUIUJTE-UHFFFAOYSA-N
XLogP3.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide (CID 170214177) is 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide is O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide?
The InChIKey is YLNXLHWEUIUJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2/c15-14(16,17)13(22)21-8-1-3-9(4-2-8)23-12-10-5-6-18-11(10)19-7-20-12/h1-7H,(H,21,22)(H,18,19,20).
What are the key properties of 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide?
2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide has a molecular weight of 322.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide is sourced from PubChem (CID 170214177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).