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

C14H17F3N6O3S — CID 59363408

IUPAC1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O3S/c15-14(16,17)3-6-27(25,26)23-5-2-9(8-23)20-13(24)22-11-7-19-12-10(21-11)1-4-18-12/h1,4,7,9H,2-3,5-6,8H2,(H,18,19)(H2,20,21,22,24)/t9-/m1/s1
InChIKeyMBNXTMGFTQIMCE-SECBINFHSA-N
MW406.39 g/mol
LogP1.44
Rot. Bonds5

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

1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea (PubChem CID 59363408) has the molecular formula C14H17F3N6O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea
PubChem CID59363408
Molecular FormulaC14H17F3N6O3S
Molecular Weight406.39 g/mol
Exact Mass406.10
IUPAC Name1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O3S/c15-14(16,17)3-6-27(25,26)23-5-2-9(8-23)20-13(24)22-11-7-19-12-10(21-11)1-4-18-12/h1,4,7,9H,2-3,5-6,8H2,(H,18,19)(H2,20,21,22,24)/t9-/m1/s1
InChIKeyMBNXTMGFTQIMCE-SECBINFHSA-N
XLogP1.44
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(1-methylsulfonylpiperidin-4-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46234403
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
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]urea
CID 46235942
1-(1-methylsulfonylpiperidin-3-yl)-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 46236109
1-[(S)-1-(2,2-dimethyl-propane-1-sulfonyl)-piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-urea
CID 59363383
1-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
CID 59363409
N-methyl-N-[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537067
N-methyl-N-[(3R)-1-propylsulfonylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537071

Frequently Asked Questions

What is the IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea (CID 59363408) is 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea is O=C(Nc1cnc2[nH]ccc2n1)N[C@@H]1CCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea?
The InChIKey is MBNXTMGFTQIMCE-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N6O3S/c15-14(16,17)3-6-27(25,26)23-5-2-9(8-23)20-13(24)22-11-7-19-12-10(21-11)1-4-18-12/h1,4,7,9H,2-3,5-6,8H2,(H,18,19)(H2,20,21,22,24)/t9-/m1/s1.
What are the key properties of 1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea?
1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea has a molecular weight of 406.39 g/mol, XLogP of 1.44, 5 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-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 59363408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).