5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride

C13H14FN3O3S — CID 168714890

IUPAC5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccnc2[nH]ccc12
InChIInChI=1S/C13H14FN3O3S/c14-21(19,20)10-7-12(18)17(8-10)6-3-9-1-4-15-13-11(9)2-5-16-13/h1-2,4-5,10H,3,6-8H2,(H,15,16)
InChIKeyMETZJCRAHILKQR-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.01
Rot. Bonds4

About 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride

5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride (PubChem CID 168714890) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
PubChem CID168714890
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccnc2[nH]ccc12
InChIInChI=1S/C13H14FN3O3S/c14-21(19,20)10-7-12(18)17(8-10)6-3-9-1-4-15-13-11(9)2-5-16-13/h1-2,4-5,10H,3,6-8H2,(H,15,16)
InChIKeyMETZJCRAHILKQR-UHFFFAOYSA-N
XLogP1.01
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-sulfonyl fluoride
CID 168715026
1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670978
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714925
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714909
5-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714851
5-oxo-1-(2-pyrimidin-5-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714934
1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714868
5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714947
1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714825
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 168697287

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride (CID 168714890) is 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCc1ccnc2[nH]ccc12.
What is the InChIKey of 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
The InChIKey is METZJCRAHILKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c14-21(19,20)10-7-12(18)17(8-10)6-3-9-1-4-15-13-11(9)2-5-16-13/h1-2,4-5,10H,3,6-8H2,(H,15,16).
What are the key properties of 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride?
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride has a molecular weight of 311.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).