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

C23H22ClF2N3 — CID 67141660

IUPACN,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2c(NCc3ccc(F)cc3)nccc12.Cl
InChIInChI=1S/C23H21F2N3.ClH/c1-15-16(2)28(14-18-5-9-20(25)10-6-18)22-21(15)11-12-26-23(22)27-13-17-3-7-19(24)8-4-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H
InChIKeyHBWNBNTTZMXLHY-UHFFFAOYSA-N
MW413.90 g/mol
LogP6.01
Rot. Bonds5

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

N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (PubChem CID 67141660) has the molecular formula C23H22ClF2N3 and a molecular weight of 413.90 g/mol. Its IUPAC name is N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.

Molecular Properties

Compound NameN,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
PubChem CID67141660
Molecular FormulaC23H22ClF2N3
Molecular Weight413.90 g/mol
Exact Mass413.15
IUPAC NameN,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
SMILESCc1c(C)n(Cc2ccc(F)cc2)c2c(NCc3ccc(F)cc3)nccc12.Cl
InChIInChI=1S/C23H21F2N3.ClH/c1-15-16(2)28(14-18-5-9-20(25)10-6-18)22-21(15)11-12-26-23(22)27-13-17-3-7-19(24)8-4-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H
InChIKeyHBWNBNTTZMXLHY-UHFFFAOYSA-N
XLogP6.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The IUPAC name of N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride (CID 67141660) is N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride.
What is the SMILES notation for N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The canonical SMILES for N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is Cc1c(C)n(Cc2ccc(F)cc2)c2c(NCc3ccc(F)cc3)nccc12.Cl.
What is the InChIKey of N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
The InChIKey is HBWNBNTTZMXLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3.ClH/c1-15-16(2)28(14-18-5-9-20(25)10-6-18)22-21(15)11-12-26-23(22)27-13-17-3-7-19(24)8-4-17;/h3-12H,13-14H2,1-2H3,(H,26,27);1H.
What are the key properties of N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride?
N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 67141660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).