N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H26F3N5O5S — CID 68632882

IUPACN-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(=O)N4CCCC4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O3S.C2HF3O2/c22-8-10-24-30(28,29)17-5-3-15(4-6-17)18-7-9-23-21-19(18)13-16(25-21)14-20(27)26-11-1-2-12-26;3-2(4,5)1(6)7/h3-7,9,13,24H,1-2,8,10-12,14,22H2,(H,23,25);(H,6,7)
InChIKeyJPMAWIMSLXFCPQ-UHFFFAOYSA-N
MW541.55 g/mol
LogP2.27
Rot. Bonds7

About N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68632882) has the molecular formula C23H26F3N5O5S and a molecular weight of 541.55 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID68632882
Molecular FormulaC23H26F3N5O5S
Molecular Weight541.55 g/mol
Exact Mass541.16
IUPAC NameN-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(=O)N4CCCC4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O3S.C2HF3O2/c22-8-10-24-30(28,29)17-5-3-15(4-6-17)18-7-9-23-21-19(18)13-16(25-21)14-20(27)26-11-1-2-12-26;3-2(4,5)1(6)7/h3-7,9,13,24H,1-2,8,10-12,14,22H2,(H,23,25);(H,6,7)
InChIKeyJPMAWIMSLXFCPQ-UHFFFAOYSA-N
XLogP2.27
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68632882) is N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(=O)N4CCCC4)cc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JPMAWIMSLXFCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S.C2HF3O2/c22-8-10-24-30(28,29)17-5-3-15(4-6-17)18-7-9-23-21-19(18)13-16(25-21)14-20(27)26-11-1-2-12-26;3-2(4,5)1(6)7/h3-7,9,13,24H,1-2,8,10-12,14,22H2,(H,23,25);(H,6,7).
What are the key properties of N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68632882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).