3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one

C20H19N5O3S — CID 71555000

IUPAC3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CC(NS(=O)(=O)NCc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C20H19N5O3S/c26-19(7-6-15-4-2-1-3-5-15)25-13-17(14-25)24-29(27,28)23-12-16-8-10-21-20-18(16)9-11-22-20/h1-5,8-11,17,23-24H,12-14H2,(H,21,22)
InChIKeyUTSNEVVALSXKDU-UHFFFAOYSA-N
MW409.47 g/mol
LogP0.75
Rot. Bonds5

About 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one

3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one (PubChem CID 71555000) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
PubChem CID71555000
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CC(NS(=O)(=O)NCc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C20H19N5O3S/c26-19(7-6-15-4-2-1-3-5-15)25-13-17(14-25)24-29(27,28)23-12-16-8-10-21-20-18(16)9-11-22-20/h1-5,8-11,17,23-24H,12-14H2,(H,21,22)
InChIKeyUTSNEVVALSXKDU-UHFFFAOYSA-N
XLogP0.75
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one (CID 71555000) is 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CC(NS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.
What is the InChIKey of 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one?
The InChIKey is UTSNEVVALSXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-19(7-6-15-4-2-1-3-5-15)25-13-17(14-25)24-29(27,28)23-12-16-8-10-21-20-18(16)9-11-22-20/h1-5,8-11,17,23-24H,12-14H2,(H,21,22).
What are the key properties of 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one?
3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one has a molecular weight of 409.47 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 71555000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).