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

C12H13F3N6O3S — CID 59363378

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F3N6O3S/c13-12(14,15)25(23,24)21-4-2-7(6-21)18-11(22)20-9-5-17-10-8(19-9)1-3-16-10/h1,3,5,7H,2,4,6H2,(H,16,17)(H2,18,19,20,22)/t7-/m1/s1
InChIKeyBIPMCPOLDJQVHW-SSDOTTSWSA-N
MW378.34 g/mol
LogP1.00
Rot. Bonds3

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea (PubChem CID 59363378) has the molecular formula C12H13F3N6O3S and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea
PubChem CID59363378
Molecular FormulaC12H13F3N6O3S
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H13F3N6O3S/c13-12(14,15)25(23,24)21-4-2-7(6-21)18-11(22)20-9-5-17-10-8(19-9)1-3-16-10/h1,3,5,7H,2,4,6H2,(H,16,17)(H2,18,19,20,22)/t7-/m1/s1
InChIKeyBIPMCPOLDJQVHW-SSDOTTSWSA-N
XLogP1.00
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea (CID 59363378) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea is O=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea?
The InChIKey is BIPMCPOLDJQVHW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F3N6O3S/c13-12(14,15)25(23,24)21-4-2-7(6-21)18-11(22)20-9-5-17-10-8(19-9)1-3-16-10/h1,3,5,7H,2,4,6H2,(H,16,17)(H2,18,19,20,22)/t7-/m1/s1.
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea has a molecular weight of 378.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 59363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).