N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

C17H15F6N5O4S — CID 86643320

IUPACN-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S.C2HF3O2/c16-15(17,18)13-7-11-10(3-5-20-14(11)23-13)12-2-1-9(8-21-12)26(24,25)22-6-4-19;3-2(4,5)1(6)7/h1-3,5,7-8,22H,4,6,19H2,(H,20,23);(H,6,7)
InChIKeyBQHQFVJSUPPKQI-UHFFFAOYSA-N
MW499.39 g/mol
LogP2.51
Rot. Bonds5

About N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 86643320) has the molecular formula C17H15F6N5O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID86643320
Molecular FormulaC17H15F6N5O4S
Molecular Weight499.39 g/mol
Exact Mass499.07
IUPAC NameN-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14F3N5O2S.C2HF3O2/c16-15(17,18)13-7-11-10(3-5-20-14(11)23-13)12-2-1-9(8-21-12)26(24,25)22-6-4-19;3-2(4,5)1(6)7/h1-3,5,7-8,22H,4,6,19H2,(H,20,23);(H,6,7)
InChIKeyBQHQFVJSUPPKQI-UHFFFAOYSA-N
XLogP2.51
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87524019
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
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632750
N-[(2S)-2-hydroxypropyl]-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
CID 25120623
N-[(2R)-2-hydroxypropyl]-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
CID 25120625
2-methyl-4-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 59406224
N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 162554789
N-[(2R)-2-hydroxypropyl]-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
CID 25122021
5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
CID 59406218
N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 87461692
N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
N-(2-hydroxyethyl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634033

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 86643320) is N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BQHQFVJSUPPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S.C2HF3O2/c16-15(17,18)13-7-11-10(3-5-20-14(11)23-13)12-2-1-9(8-21-12)26(24,25)22-6-4-19;3-2(4,5)1(6)7/h1-3,5,7-8,22H,4,6,19H2,(H,20,23);(H,6,7).
What are the key properties of N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid?
N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86643320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).