[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate

C22H22F3N3O6S2 — CID 91611664

IUPAC[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O6S2/c23-22(24,25)21(29)34-28(15-8-10-35(30,31)12-15)36(32,33)16-5-3-13(4-6-16)17-7-9-26-20-18(17)11-19(27-20)14-1-2-14/h3-7,9,11,14-15,30-31H,1-2,8,10,12H2,(H,26,27)
InChIKeyHWPOYOQVHZQSOE-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.64
Rot. Bonds6

About [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate

[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 91611664) has the molecular formula C22H22F3N3O6S2 and a molecular weight of 545.56 g/mol. Its IUPAC name is [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate
PubChem CID91611664
Molecular FormulaC22H22F3N3O6S2
Molecular Weight545.56 g/mol
Exact Mass545.09
IUPAC Name[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O6S2/c23-22(24,25)21(29)34-28(15-8-10-35(30,31)12-15)36(32,33)16-5-3-13(4-6-16)17-7-9-26-20-18(17)11-19(27-20)14-1-2-14/h3-7,9,11,14-15,30-31H,1-2,8,10,12H2,(H,26,27)
InChIKeyHWPOYOQVHZQSOE-UHFFFAOYSA-N
XLogP4.64
TPSA132.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate (CID 91611664) is [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate is O=C(ON(C1CCS(O)(O)C1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1)C(F)(F)F.
What is the InChIKey of [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is HWPOYOQVHZQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O6S2/c23-22(24,25)21(29)34-28(15-8-10-35(30,31)12-15)36(32,33)16-5-3-13(4-6-16)17-7-9-26-20-18(17)11-19(27-20)14-1-2-14/h3-7,9,11,14-15,30-31H,1-2,8,10,12H2,(H,26,27).
What are the key properties of [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate?
[[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 545.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-(1,1-dihydroxythiolan-3-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91611664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).