1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride

C23H22Cl2FN3 — CID 86615270

IUPAC1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)nc(Cl)cc12.Cl
InChIInChI=1S/C23H21ClFN3.ClH/c1-15-16(2)28(14-18-6-4-3-5-7-18)22-20(15)12-21(24)27-23(22)26-13-17-8-10-19(25)11-9-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H
InChIKeyWQKYYQIQORXVCI-UHFFFAOYSA-N
MW430.35 g/mol
LogP6.53
Rot. Bonds5

About 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride

1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (PubChem CID 86615270) has the molecular formula C23H22Cl2FN3 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
PubChem CID86615270
Molecular FormulaC23H22Cl2FN3
Molecular Weight430.35 g/mol
Exact Mass429.12
IUPAC Name1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)nc(Cl)cc12.Cl
InChIInChI=1S/C23H21ClFN3.ClH/c1-15-16(2)28(14-18-6-4-3-5-7-18)22-20(15)12-21(24)27-23(22)26-13-17-8-10-19(25)11-9-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H
InChIKeyWQKYYQIQORXVCI-UHFFFAOYSA-N
XLogP6.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The IUPAC name of 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (CID 86615270) is 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.
What is the SMILES notation for 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The canonical SMILES for 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)nc(Cl)cc12.Cl.
What is the InChIKey of 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The InChIKey is WQKYYQIQORXVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3.ClH/c1-15-16(2)28(14-18-6-4-3-5-7-18)22-20(15)12-21(24)27-23(22)26-13-17-8-10-19(25)11-9-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H.
What are the key properties of 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride has a molecular weight of 430.35 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 86615270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).