3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide

C25H23F3N4O3S — CID 155528173

IUPAC3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)21-2-1-3-22(15-21)36(34,35)32-13-12-29-23(33)9-6-17-4-7-18(8-5-17)20-14-19-10-11-30-24(19)31-16-20/h1-5,7-8,10-11,14-16,32H,6,9,12-13H2,(H,29,33)(H,30,31)
InChIKeyUXXTWZUOKYKICY-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.28
Rot. Bonds9

About 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide

3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide (PubChem CID 155528173) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide
PubChem CID155528173
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide
SMILESO=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)21-2-1-3-22(15-21)36(34,35)32-13-12-29-23(33)9-6-17-4-7-18(8-5-17)20-14-19-10-11-30-24(19)31-16-20/h1-5,7-8,10-11,14-16,32H,6,9,12-13H2,(H,29,33)(H,30,31)
InChIKeyUXXTWZUOKYKICY-UHFFFAOYSA-N
XLogP4.28
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide?
The IUPAC name of 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide (CID 155528173) is 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide.
What is the SMILES notation for 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide?
The canonical SMILES for 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide is O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide?
The InChIKey is UXXTWZUOKYKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c26-25(27,28)21-2-1-3-22(15-21)36(34,35)32-13-12-29-23(33)9-6-17-4-7-18(8-5-17)20-14-19-10-11-30-24(19)31-16-20/h1-5,7-8,10-11,14-16,32H,6,9,12-13H2,(H,29,33)(H,30,31).
What are the key properties of 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide?
3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide has a molecular weight of 516.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]propanamide is sourced from PubChem (CID 155528173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).