4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline

C28H23F2N3 — CID 102488385

IUPAC4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3cc(-c4cc(F)cc(F)c4)ncc3n2Cc2ccccc2)cc1
InChIInChI=1S/C28H23F2N3/c1-32(2)25-10-8-20(9-11-25)27-15-22-14-26(21-12-23(29)16-24(30)13-21)31-17-28(22)33(27)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3
InChIKeyPWYNDZNELMVWAT-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.76
Rot. Bonds5

About 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline

4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline (PubChem CID 102488385) has the molecular formula C28H23F2N3 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline
PubChem CID102488385
Molecular FormulaC28H23F2N3
Molecular Weight439.51 g/mol
Exact Mass439.19
IUPAC Name4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3cc(-c4cc(F)cc(F)c4)ncc3n2Cc2ccccc2)cc1
InChIInChI=1S/C28H23F2N3/c1-32(2)25-10-8-20(9-11-25)27-15-22-14-26(21-12-23(29)16-24(30)13-21)31-17-28(22)33(27)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3
InChIKeyPWYNDZNELMVWAT-UHFFFAOYSA-N
XLogP6.76
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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CID 11012564
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CID 11809327
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CID 15893127

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline (CID 102488385) is 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cc3cc(-c4cc(F)cc(F)c4)ncc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline?
The InChIKey is PWYNDZNELMVWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3/c1-32(2)25-10-8-20(9-11-25)27-15-22-14-26(21-12-23(29)16-24(30)13-21)31-17-28(22)33(27)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3.
What are the key properties of 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline?
4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline has a molecular weight of 439.51 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-(3,5-difluorophenyl)pyrrolo[2,3-c]pyridin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 102488385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).