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

C23H22ClFN6 — CID 146662179

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(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)/t17-/m0/s1
InChIKeyXZZFIXCIKVQLGE-KRWDZBQOSA-N
MW436.92 g/mol
LogP4.62
Rot. Bonds4

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

(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 146662179) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID146662179
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(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)/t17-/m0/s1
InChIKeyXZZFIXCIKVQLGE-KRWDZBQOSA-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 (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 146662179) is (3S)-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 (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)C1.
What is the InChIKey of (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is XZZFIXCIKVQLGE-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-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 (3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 146662179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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