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

C15H19F3N6O — CID 59363398

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-6-2-1-3-10(24)7-21-14(25)23-12-8-20-13-11(22-12)4-5-19-13/h4-5,8,10H,1-3,6-7,9H2,(H,19,20)(H2,21,22,23,25)
InChIKeyQVFWZNVYOBHRTK-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.50
Rot. Bonds4

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea (PubChem CID 59363398) 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-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea
PubChem CID59363398
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea
SMILESO=C(NCC1CCCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-6-2-1-3-10(24)7-21-14(25)23-12-8-20-13-11(22-12)4-5-19-13/h4-5,8,10H,1-3,6-7,9H2,(H,19,20)(H2,21,22,23,25)
InChIKeyQVFWZNVYOBHRTK-UHFFFAOYSA-N
XLogP2.50
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.50
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-2-yl]methyl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea (CID 59363398) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea is O=C(NCC1CCCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea?
The InChIKey is QVFWZNVYOBHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c16-15(17,18)9-24-6-2-1-3-10(24)7-21-14(25)23-12-8-20-13-11(22-12)4-5-19-13/h4-5,8,10H,1-3,6-7,9H2,(H,19,20)(H2,21,22,23,25).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.50, 4 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-2-yl]methyl]urea is sourced from PubChem (CID 59363398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).