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

C22H20F3N5O4S — CID 44525581

IUPACN-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccncc4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2S.C2HF3O2/c21-8-12-24-28(26,27)16-3-1-14(2-4-16)17-7-11-23-20-18(17)13-19(25-20)15-5-9-22-10-6-15;3-2(4,5)1(6)7/h1-7,9-11,13,24H,8,12,21H2,(H,23,25);(H,6,7)
InChIKeyVQMRLQKYMGGQNL-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.16
Rot. Bonds6

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

N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44525581) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44525581
Molecular FormulaC22H20F3N5O4S
Molecular Weight507.49 g/mol
Exact Mass507.12
IUPAC NameN-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccncc4)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2S.C2HF3O2/c21-8-12-24-28(26,27)16-3-1-14(2-4-16)17-7-11-23-20-18(17)13-19(25-20)15-5-9-22-10-6-15;3-2(4,5)1(6)7/h1-7,9-11,13,24H,8,12,21H2,(H,23,25);(H,6,7)
InChIKeyVQMRLQKYMGGQNL-UHFFFAOYSA-N
XLogP3.16
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.16
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-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44525581) is N-(2-aminoethyl)-4-(2-pyridin-4-yl-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-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccncc4)cc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VQMRLQKYMGGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S.C2HF3O2/c21-8-12-24-28(26,27)16-3-1-14(2-4-16)17-7-11-23-20-18(17)13-19(25-20)15-5-9-22-10-6-15;3-2(4,5)1(6)7/h1-7,9-11,13,24H,8,12,21H2,(H,23,25);(H,6,7).
What are the key properties of N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.49 g/mol, XLogP of 3.16, 6 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-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).