6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C24H15F3N4O2 — CID 59813266

IUPAC6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)15-4-2-5-16(12-15)31-22(32)19-6-1-3-14-11-17(7-8-18(14)19)33-23-20-9-10-28-21(20)29-13-30-23/h1-13H,(H,31,32)(H,28,29,30)
InChIKeyJSILWOOHCBXUPB-UHFFFAOYSA-N
MW448.40 g/mol
LogP6.17
Rot. Bonds4

About 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 59813266) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID59813266
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)15-4-2-5-16(12-15)31-22(32)19-6-1-3-14-11-17(7-8-18(14)19)33-23-20-9-10-28-21(20)29-13-30-23/h1-13H,(H,31,32)(H,28,29,30)
InChIKeyJSILWOOHCBXUPB-UHFFFAOYSA-N
XLogP6.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 59813266) is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12.
What is the InChIKey of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is JSILWOOHCBXUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c25-24(26,27)15-4-2-5-16(12-15)31-22(32)19-6-1-3-14-11-17(7-8-18(14)19)33-23-20-9-10-28-21(20)29-13-30-23/h1-13H,(H,31,32)(H,28,29,30).
What are the key properties of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 59813266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).