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

C15H19F3N6O — CID 67385491

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC(CC(F)(F)F)C1CCCNC1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)6-11(9-2-1-4-19-7-9)23-14(25)24-12-8-21-13-10(22-12)3-5-20-13/h3,5,8-9,11,19H,1-2,4,6-7H2,(H,20,21)(H2,22,23,24,25)
InChIKeyPGCVBNNTKLWNSP-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.40
Rot. Bonds4

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea (PubChem CID 67385491) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea
PubChem CID67385491
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC(CC(F)(F)F)C1CCCNC1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)6-11(9-2-1-4-19-7-9)23-14(25)24-12-8-21-13-10(22-12)3-5-20-13/h3,5,8-9,11,19H,1-2,4,6-7H2,(H,20,21)(H2,22,23,24,25)
InChIKeyPGCVBNNTKLWNSP-UHFFFAOYSA-N
XLogP2.40
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.40
H-Bond Donors ≤ 54
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-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea (CID 67385491) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea is O=C(Nc1cnc2[nH]ccc2n1)NC(CC(F)(F)F)C1CCCNC1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea?
The InChIKey is PGCVBNNTKLWNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c16-15(17,18)6-11(9-2-1-4-19-7-9)23-14(25)24-12-8-21-13-10(22-12)3-5-20-13/h3,5,8-9,11,19H,1-2,4,6-7H2,(H,20,21)(H2,22,23,24,25).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea has a molecular weight of 356.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 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-(3,3,3-trifluoro-1-piperidin-3-ylpropyl)urea is sourced from PubChem (CID 67385491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).