4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

C24H20F3N5O5 — CID 44530160

IUPAC4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N5O3.C2HF3O2/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30;3-2(4,5)1(6)7/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28);(H,6,7)
InChIKeyIOFRPVIDOQFWFL-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.91
Rot. Bonds6

About 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44530160) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44530160
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N5O3.C2HF3O2/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30;3-2(4,5)1(6)7/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28);(H,6,7)
InChIKeyIOFRPVIDOQFWFL-UHFFFAOYSA-N
XLogP3.91
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 44530160) is 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is NCCC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IOFRPVIDOQFWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3.C2HF3O2/c23-8-7-20(28)27-19-6-5-15(10-24-19)16-9-17-18(12-26-21(17)25-11-16)13-1-3-14(4-2-13)22(29)30;3-2(4,5)1(6)7/h1-6,9-12H,7-8,23H2,(H,25,26)(H,29,30)(H,24,27,28);(H,6,7).
What are the key properties of 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 515.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).