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

C23H21F2N3 — CID 11531724

IUPAC4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C23H21F2N3/c1-15-16(2)28(14-17-4-3-5-19(25)12-17)23-21(15)10-11-26-22(23)13-27-20-8-6-18(24)7-9-20/h3-12,27H,13-14H2,1-2H3
InChIKeyXKGHTRLHXUQFCR-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.59
Rot. Bonds5

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

4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline (PubChem CID 11531724) has the molecular formula C23H21F2N3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline
PubChem CID11531724
Molecular FormulaC23H21F2N3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline
SMILESCc1c(C)n(Cc2cccc(F)c2)c2c(CNc3ccc(F)cc3)nccc12
InChIInChI=1S/C23H21F2N3/c1-15-16(2)28(14-17-4-3-5-19(25)12-17)23-21(15)10-11-26-22(23)13-27-20-8-6-18(24)7-9-20/h3-12,27H,13-14H2,1-2H3
InChIKeyXKGHTRLHXUQFCR-UHFFFAOYSA-N
XLogP5.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline (CID 11531724) is 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline is Cc1c(C)n(Cc2cccc(F)c2)c2c(CNc3ccc(F)cc3)nccc12.
What is the InChIKey of 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline?
The InChIKey is XKGHTRLHXUQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3/c1-15-16(2)28(14-17-4-3-5-19(25)12-17)23-21(15)10-11-26-22(23)13-27-20-8-6-18(24)7-9-20/h3-12,27H,13-14H2,1-2H3.
What are the key properties of 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline?
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline has a molecular weight of 377.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]aniline is sourced from PubChem (CID 11531724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).