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

C16H21F3N6O — CID 59363411

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea
SMILESO=C(NCCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C16H21F3N6O/c17-16(18,19)10-25-7-1-2-11(9-25)3-5-21-15(26)24-13-8-22-14-12(23-13)4-6-20-14/h4,6,8,11H,1-3,5,7,9-10H2,(H,20,22)(H2,21,23,24,26)
InChIKeyXLSYQMRGVSFCCI-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.74
Rot. Bonds5

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea (PubChem CID 59363411) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea
PubChem CID59363411
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea
SMILESO=C(NCCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C16H21F3N6O/c17-16(18,19)10-25-7-1-2-11(9-25)3-5-21-15(26)24-13-8-22-14-12(23-13)4-6-20-14/h4,6,8,11H,1-3,5,7,9-10H2,(H,20,22)(H2,21,23,24,26)
InChIKeyXLSYQMRGVSFCCI-UHFFFAOYSA-N
XLogP2.74
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.74
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-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea (CID 59363411) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea is O=C(NCCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea?
The InChIKey is XLSYQMRGVSFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c17-16(18,19)10-25-7-1-2-11(9-25)3-5-21-15(26)24-13-8-22-14-12(23-13)4-6-20-14/h4,6,8,11H,1-3,5,7,9-10H2,(H,20,22)(H2,21,23,24,26).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea has a molecular weight of 370.38 g/mol, XLogP of 2.74, 5 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-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]urea is sourced from PubChem (CID 59363411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).