4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline

C25H26FN3O — CID 67140884

IUPAC4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline
SMILESCOc1ccc(Cn2c(C)c(C)c3ccnc(CN(C)c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C25H26FN3O/c1-17-18(2)29(15-19-5-11-22(30-4)12-6-19)25-23(17)13-14-27-24(25)16-28(3)21-9-7-20(26)8-10-21/h5-14H,15-16H2,1-4H3
InChIKeyJMKULHBZFMBPRA-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.49
Rot. Bonds6

About 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline

4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline (PubChem CID 67140884) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline
PubChem CID67140884
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline
SMILESCOc1ccc(Cn2c(C)c(C)c3ccnc(CN(C)c4ccc(F)cc4)c32)cc1
InChIInChI=1S/C25H26FN3O/c1-17-18(2)29(15-19-5-11-22(30-4)12-6-19)25-23(17)13-14-27-24(25)16-28(3)21-9-7-20(26)8-10-21/h5-14H,15-16H2,1-4H3
InChIKeyJMKULHBZFMBPRA-UHFFFAOYSA-N
XLogP5.49
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline?
The IUPAC name of 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline (CID 67140884) is 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline.
What is the SMILES notation for 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline?
The canonical SMILES for 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline is COc1ccc(Cn2c(C)c(C)c3ccnc(CN(C)c4ccc(F)cc4)c32)cc1.
What is the InChIKey of 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline?
The InChIKey is JMKULHBZFMBPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-17-18(2)29(15-19-5-11-22(30-4)12-6-19)25-23(17)13-14-27-24(25)16-28(3)21-9-7-20(26)8-10-21/h5-14H,15-16H2,1-4H3.
What are the key properties of 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline?
4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline has a molecular weight of 403.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(4-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-methylaniline is sourced from PubChem (CID 67140884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).