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

C15H17F3N6O2 — CID 46236113

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H17F3N6O2/c16-15(17,18)6-12(25)24-5-1-2-9(8-24)21-14(26)23-11-7-20-13-10(22-11)3-4-19-13/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)(H2,21,22,23,26)
InChIKeyFLFVFDPKSCULCV-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.02
Rot. Bonds3

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea (PubChem CID 46236113) has the molecular formula C15H17F3N6O2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea
PubChem CID46236113
Molecular FormulaC15H17F3N6O2
Molecular Weight370.34 g/mol
Exact Mass370.14
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H17F3N6O2/c16-15(17,18)6-12(25)24-5-1-2-9(8-24)21-14(26)23-11-7-20-13-10(22-11)3-4-19-13/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)(H2,21,22,23,26)
InChIKeyFLFVFDPKSCULCV-UHFFFAOYSA-N
XLogP2.02
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ritlecitinib
CID 118115473
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 11
CID 118115600
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
2-cyano-N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123610694
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

Frequently Asked Questions

What is the IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea (CID 46236113) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea is O=C(Nc1cnc2[nH]ccc2n1)NC1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea?
The InChIKey is FLFVFDPKSCULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2/c16-15(17,18)6-12(25)24-5-1-2-9(8-24)21-14(26)23-11-7-20-13-10(22-11)3-4-19-13/h3-4,7,9H,1-2,5-6,8H2,(H,19,20)(H2,21,22,23,26).
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea has a molecular weight of 370.34 g/mol, XLogP of 2.02, 3 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-(3,3,3-trifluoropropanoyl)piperidin-3-yl]urea is sourced from PubChem (CID 46236113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).