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

C15H19F3N6O — CID 59363377

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-5-1-2-10(8-24)6-21-14(25)23-12-7-20-13-11(22-12)3-4-19-13/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,20)(H2,21,22,23,25)
InChIKeyYSAVPGRKWOUMAD-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.35
Rot. Bonds4

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea (PubChem CID 59363377) 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-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea
PubChem CID59363377
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-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1
InChIInChI=1S/C15H19F3N6O/c16-15(17,18)9-24-5-1-2-10(8-24)6-21-14(25)23-12-7-20-13-11(22-12)3-4-19-13/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,20)(H2,21,22,23,25)
InChIKeyYSAVPGRKWOUMAD-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

Upadacitinib
CID 58557659
PF-956980
CID 53344620
1-{(3s)-1-[(2-Methylpropyl)sulfonyl]piperidin-3-Yl}-3-(5h-Pyrrolo[2,3-B]pyrazin-2-Yl)urea
CID 59363349
4-((S)-1-methanesulfonyl-piperidin-3-ylamino)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-pyrimidin-2-ol
CID 50995341
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
cis-3,3,3-Trifluoro-1-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]-pyrimidin-4-yl)amino)piperidin-1-yl)propan-1-one
CID 11164105
1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234403
1-(1-acetylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234405
1-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234565
1-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234566
1-cyclohexyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46235625

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]methyl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea (CID 59363377) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-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-3-yl]methyl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea is O=C(NCC1CCCN(CC(F)(F)F)C1)Nc1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea?
The InChIKey is YSAVPGRKWOUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O/c16-15(17,18)9-24-5-1-2-10(8-24)6-21-14(25)23-12-7-20-13-11(22-12)3-4-19-13/h3-4,7,10H,1-2,5-6,8-9H2,(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-3-yl]methyl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]urea has a molecular weight of 356.35 g/mol, XLogP of 2.35, 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-3-yl]methyl]urea is sourced from PubChem (CID 59363377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).