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

C15H19F3N6O — CID 59363351

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCCC1CCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-7-1-2-10(24)3-5-20-14(25)23-12-8-21-13-11(22-12)4-6-19-13/h4,6,8,10H,1-3,5,7,9H2,(H,19,21)(H2,20,22,23,25)
InChIKeyDQAZVNODMVCNCC-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.50
Rot. Bonds5

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea (PubChem CID 59363351) 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-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea
PubChem CID59363351
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea
SMILESO=C(NCCC1CCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-7-1-2-10(24)3-5-20-14(25)23-12-8-21-13-11(22-12)4-6-19-13/h4,6,8,10H,1-3,5,7,9H2,(H,19,21)(H2,20,22,23,25)
InChIKeyDQAZVNODMVCNCC-UHFFFAOYSA-N
XLogP2.50
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea (CID 59363351) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-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)pyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea is O=C(NCCC1CCCN1CC(F)(F)F)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea?
The InChIKey is DQAZVNODMVCNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c16-15(17,18)9-24-7-1-2-10(24)3-5-20-14(25)23-12-8-21-13-11(22-12)4-6-19-13/h4,6,8,10H,1-3,5,7,9H2,(H,19,21)(H2,20,22,23,25).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethyl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.50, 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)pyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 59363351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).