1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea

C25H23F3N6O2 — CID 67986429

IUPAC1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-9-8-16(13-20(21)33-24(35)32-18-6-2-1-3-7-18)17-5-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,29,30,31)(H2,32,33,35)
InChIKeyKWJUFEUGLACWEL-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.88
Rot. Bonds5

About 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea

1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea (PubChem CID 67986429) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea
PubChem CID67986429
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-9-8-16(13-20(21)33-24(35)32-18-6-2-1-3-7-18)17-5-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,29,30,31)(H2,32,33,35)
InChIKeyKWJUFEUGLACWEL-UHFFFAOYSA-N
XLogP5.88
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea (CID 67986429) is 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1)Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F.
What is the InChIKey of 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea?
The InChIKey is KWJUFEUGLACWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-9-8-16(13-20(21)33-24(35)32-18-6-2-1-3-7-18)17-5-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,29,30,31)(H2,32,33,35).
What are the key properties of 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea?
1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea has a molecular weight of 496.49 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 67986429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).