3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid

C36H31F6N3O5 — CID 122189578

IUPAC3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C36H31F6N3O5/c1-3-4-30(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-20-28(27-19-24(35(37,38)39)11-16-31(27)49-2)26-14-15-29(44-33(26)45)21-9-12-25(13-10-21)50-36(40,41)42/h5-16,19-20,30H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47)
InChIKeyNXFHTHPJDOCXIS-UHFFFAOYSA-N
MW699.65 g/mol
LogP8.89
Rot. Bonds12

About 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 122189578) has the molecular formula C36H31F6N3O5 and a molecular weight of 699.65 g/mol. Its IUPAC name is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID122189578
Molecular FormulaC36H31F6N3O5
Molecular Weight699.65 g/mol
Exact Mass699.22
IUPAC Name3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C36H31F6N3O5/c1-3-4-30(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-20-28(27-19-24(35(37,38)39)11-16-31(27)49-2)26-14-15-29(44-33(26)45)21-9-12-25(13-10-21)50-36(40,41)42/h5-16,19-20,30H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47)
InChIKeyNXFHTHPJDOCXIS-UHFFFAOYSA-N
XLogP8.89
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid (CID 122189578) is 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is NXFHTHPJDOCXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F6N3O5/c1-3-4-30(22-5-7-23(8-6-22)34(48)43-18-17-32(46)47)45-20-28(27-19-24(35(37,38)39)11-16-31(27)49-2)26-14-15-29(44-33(26)45)21-9-12-25(13-10-21)50-36(40,41)42/h5-16,19-20,30H,3-4,17-18H2,1-2H3,(H,43,48)(H,46,47).
What are the key properties of 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 699.65 g/mol, XLogP of 8.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridin-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122189578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).