2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide

C28H29F3N4O5 — CID 44512301

IUPAC2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide
SMILESCOc1cc(OC)cc(-c2cn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(N)=O)c1
InChIInChI=1S/C28H29F3N4O5/c1-39-19-7-17(8-20(10-19)40-2)22-13-35(27(38)26-21(22)5-6-33(26)14-25(32)37)24-9-18(34-11-16(12-34)15-36)3-4-23(24)28(29,30)31/h3-4,7-10,13,16,36H,5-6,11-12,14-15H2,1-2H3,(H2,32,37)
InChIKeyAFLZHQSIEBRYRJ-UHFFFAOYSA-N
MW558.56 g/mol
LogP2.82
Rot. Bonds8

About 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide

2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide (PubChem CID 44512301) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide
PubChem CID44512301
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Name2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide
SMILESCOc1cc(OC)cc(-c2cn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(N)=O)c1
InChIInChI=1S/C28H29F3N4O5/c1-39-19-7-17(8-20(10-19)40-2)22-13-35(27(38)26-21(22)5-6-33(26)14-25(32)37)24-9-18(34-11-16(12-34)15-36)3-4-23(24)28(29,30)31/h3-4,7-10,13,16,36H,5-6,11-12,14-15H2,1-2H3,(H2,32,37)
InChIKeyAFLZHQSIEBRYRJ-UHFFFAOYSA-N
XLogP2.82
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide?
The IUPAC name of 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide (CID 44512301) is 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide?
The canonical SMILES for 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide is COc1cc(OC)cc(-c2cn(-c3cc(N4CC(CO)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(N)=O)c1.
What is the InChIKey of 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide?
The InChIKey is AFLZHQSIEBRYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-39-19-7-17(8-20(10-19)40-2)22-13-35(27(38)26-21(22)5-6-33(26)14-25(32)37)24-9-18(34-11-16(12-34)15-36)3-4-23(24)28(29,30)31/h3-4,7-10,13,16,36H,5-6,11-12,14-15H2,1-2H3,(H2,32,37).
What are the key properties of 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide?
2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide has a molecular weight of 558.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxyphenyl)-6-[5-[3-(hydroxymethyl)azetidin-1-yl]-2-(trifluoromethyl)phenyl]-7-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 44512301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).