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

C24H20F3N3O5 — CID 44529767

IUPAC3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O3.C2HF3O2/c1-28-20-8-7-16(11-23-20)17-10-18-19(13-25-22(18)24-12-17)15-5-2-14(3-6-15)4-9-21(26)27;3-2(4,5)1(6)7/h2-3,5-8,10-13H,4,9H2,1H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyRZXCXTHTIHUPIE-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.95
Rot. Bonds6

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

3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529767) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529767
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Name3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O3.C2HF3O2/c1-28-20-8-7-16(11-23-20)17-10-18-19(13-25-22(18)24-12-17)15-5-2-14(3-6-15)4-9-21(26)27;3-2(4,5)1(6)7/h2-3,5-8,10-13H,4,9H2,1H3,(H,24,25)(H,26,27);(H,6,7)
InChIKeyRZXCXTHTIHUPIE-UHFFFAOYSA-N
XLogP4.95
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 44529767) is 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RZXCXTHTIHUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3.C2HF3O2/c1-28-20-8-7-16(11-23-20)17-10-18-19(13-25-22(18)24-12-17)15-5-2-14(3-6-15)4-9-21(26)27;3-2(4,5)1(6)7/h2-3,5-8,10-13H,4,9H2,1H3,(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 487.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).