4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

C28H27ClF3N3O6 — CID 142477010

About 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 142477010) has the molecular formula C28H27ClF3N3O6 and a molecular weight of 593.99 g/mol. Its IUPAC name is 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 142477010
• Molecular Formula: C28H27ClF3N3O6
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.15
• IUPAC Name: 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3nc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1
• InChI: InChI=1S/C28H27ClF3N3O6/c1-39-19-12-18(13-20(14-19)41-11-3-4-24(36)37)33-25(16-5-7-17(29)8-6-16)27(38)35-10-9-22-23(35)15-21(28(30,31)32)26(34-22)40-2/h5-8,12-15,25,33H,3-4,9-11H2,1-2H3,(H,36,37)
• InChIKey: QNSFTVIRLIXHFV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 142477010) is 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=O)N2CCc3nc(OC)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCCCC(=O)O)c1.

What is the InChIKey of 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is QNSFTVIRLIXHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O6/c1-39-19-12-18(13-20(14-19)41-11-3-4-24(36)37)33-25(16-5-7-17(29)8-6-16)27(38)35-10-9-22-23(35)15-21(28(30,31)32)26(34-22)40-2/h5-8,12-15,25,33H,3-4,9-11H2,1-2H3,(H,36,37).

What are the key properties of 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?

4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 593.99 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 142477010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).