4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline

C21H18FN3 — CID 146253131

IUPAC4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(-c3cc4ccncc4[nH]3)cc2F)cc1
InChIInChI=1S/C21H18FN3/c1-25(2)17-6-3-14(4-7-17)18-8-5-15(11-19(18)22)20-12-16-9-10-23-13-21(16)24-20/h3-13,24H,1-2H3
InChIKeyIWYBQCRJFFFGOV-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.10
Rot. Bonds3

About 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline

4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline (PubChem CID 146253131) has the molecular formula C21H18FN3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline
PubChem CID146253131
Molecular FormulaC21H18FN3
Molecular Weight331.39 g/mol
Exact Mass331.15
IUPAC Name4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(-c3cc4ccncc4[nH]3)cc2F)cc1
InChIInChI=1S/C21H18FN3/c1-25(2)17-6-3-14(4-7-17)18-8-5-15(11-19(18)22)20-12-16-9-10-23-13-21(16)24-20/h3-13,24H,1-2H3
InChIKeyIWYBQCRJFFFGOV-UHFFFAOYSA-N
XLogP5.10
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline (CID 146253131) is 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(-c3cc4ccncc4[nH]3)cc2F)cc1.
What is the InChIKey of 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline?
The InChIKey is IWYBQCRJFFFGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3/c1-25(2)17-6-3-14(4-7-17)18-8-5-15(11-19(18)22)20-12-16-9-10-23-13-21(16)24-20/h3-13,24H,1-2H3.
What are the key properties of 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline?
4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline has a molecular weight of 331.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 146253131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).