1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

C14H17F3N6O — CID 46235942

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O/c15-14(16,17)8-23-5-1-2-9(7-23)20-13(24)22-11-6-19-12-10(21-11)3-4-18-12/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)(H2,20,21,22,24)
InChIKeyUYLBPGPLLQBJGL-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.11
Rot. Bonds3

About 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (PubChem CID 46235942) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
PubChem CID46235942
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O/c15-14(16,17)8-23-5-1-2-9(7-23)20-13(24)22-11-6-19-12-10(21-11)3-4-18-12/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)(H2,20,21,22,24)
InChIKeyUYLBPGPLLQBJGL-UHFFFAOYSA-N
XLogP2.11
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea (CID 46235942) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is O=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
The InChIKey is UYLBPGPLLQBJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c15-14(16,17)8-23-5-1-2-9(7-23)20-13(24)22-11-6-19-12-10(21-11)3-4-18-12/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)(H2,20,21,22,24).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea has a molecular weight of 342.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea is sourced from PubChem (CID 46235942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).