1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride

C23H23ClFN3 — CID 68704838

IUPAC1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)ccnc12.Cl
InChIInChI=1S/C23H22FN3.ClH/c1-16-17(2)27(15-19-6-4-3-5-7-19)23-21(12-13-25-22(16)23)26-14-18-8-10-20(24)11-9-18;/h3-13H,14-15H2,1-2H3,(H,25,26);1H
InChIKeyMAULQFRJYLPKQI-UHFFFAOYSA-N
MW395.91 g/mol
LogP5.87
Rot. Bonds5

About 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride

1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride (PubChem CID 68704838) has the molecular formula C23H23ClFN3 and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride
PubChem CID68704838
Molecular FormulaC23H23ClFN3
Molecular Weight395.91 g/mol
Exact Mass395.16
IUPAC Name1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)ccnc12.Cl
InChIInChI=1S/C23H22FN3.ClH/c1-16-17(2)27(15-19-6-4-3-5-7-19)23-21(12-13-25-22(16)23)26-14-18-8-10-20(24)11-9-18;/h3-13H,14-15H2,1-2H3,(H,25,26);1H
InChIKeyMAULQFRJYLPKQI-UHFFFAOYSA-N
XLogP5.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride?
The IUPAC name of 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride (CID 68704838) is 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride.
What is the SMILES notation for 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride?
The canonical SMILES for 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)ccnc12.Cl.
What is the InChIKey of 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride?
The InChIKey is MAULQFRJYLPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3.ClH/c1-16-17(2)27(15-19-6-4-3-5-7-19)23-21(12-13-25-22(16)23)26-14-18-8-10-20(24)11-9-18;/h3-13H,14-15H2,1-2H3,(H,25,26);1H.
What are the key properties of 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride?
1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 68704838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).