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

C23H18F3N3O5 — CID 44529934

IUPAC4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C)c4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O3.C2HF3O2/c1-12-7-13(3-5-16(12)21(25)26)18-11-24-20-17(18)8-15(10-23-20)14-4-6-19(27-2)22-9-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,23,24)(H,25,26);(H,6,7)
InChIKeyIDTRZVBXTGBVNZ-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.94
Rot. Bonds4

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

4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44529934) has the molecular formula C23H18F3N3O5 and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID44529934
Molecular FormulaC23H18F3N3O5
Molecular Weight473.41 g/mol
Exact Mass473.12
IUPAC Name4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C)c4)c3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N3O3.C2HF3O2/c1-12-7-13(3-5-16(12)21(25)26)18-11-24-20-17(18)8-15(10-23-20)14-4-6-19(27-2)22-9-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,23,24)(H,25,26);(H,6,7)
InChIKeyIDTRZVBXTGBVNZ-UHFFFAOYSA-N
XLogP4.94
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid (CID 44529934) is 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C)c4)c3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IDTRZVBXTGBVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3.C2HF3O2/c1-12-7-13(3-5-16(12)21(25)26)18-11-24-20-17(18)8-15(10-23-20)14-4-6-19(27-2)22-9-14;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,23,24)(H,25,26);(H,6,7).
What are the key properties of 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid?
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 473.41 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).