1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

C23H22ClFN6 — CID 146662181

IUPAC1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)C1
InChIInChI=1S/C23H22ClFN6/c1-30(2)17-7-8-31(13-17)18-10-15-9-14(3-6-21(15)26-12-18)22-23(28-29-27-22)19-11-16(24)4-5-20(19)25/h3-6,9-12,17H,7-8,13H2,1-2H3,(H,27,28,29)
InChIKeyXZZFIXCIKVQLGE-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.62
Rot. Bonds4

About 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine

1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 146662181) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID146662181
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)C1
InChIInChI=1S/C23H22ClFN6/c1-30(2)17-7-8-31(13-17)18-10-15-9-14(3-6-21(15)26-12-18)22-23(28-29-27-22)19-11-16(24)4-5-20(19)25/h3-6,9-12,17H,7-8,13H2,1-2H3,(H,27,28,29)
InChIKeyXZZFIXCIKVQLGE-UHFFFAOYSA-N
XLogP4.62
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 146662181) is 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)C1.
What is the InChIKey of 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is XZZFIXCIKVQLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-30(2)17-7-8-31(13-17)18-10-15-9-14(3-6-21(15)26-12-18)22-23(28-29-27-22)19-11-16(24)4-5-20(19)25/h3-6,9-12,17H,7-8,13H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 436.92 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 146662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).