2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

C23H19ClFN7 — CID 146661724

IUPAC2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)cn1
InChIInChI=1S/C23H19ClFN7/c1-26-6-7-32-13-17(12-28-32)16-9-15-8-14(2-5-21(15)27-11-16)22-23(30-31-29-22)19-10-18(24)3-4-20(19)25/h2-5,8-13,26H,6-7H2,1H3,(H,29,30,31)
InChIKeyKVXAJGWPQBZQIM-UHFFFAOYSA-N
MW447.91 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (PubChem CID 146661724) has the molecular formula C23H19ClFN7 and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
PubChem CID146661724
Molecular FormulaC23H19ClFN7
Molecular Weight447.91 g/mol
Exact Mass447.14
IUPAC Name2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)cn1
InChIInChI=1S/C23H19ClFN7/c1-26-6-7-32-13-17(12-28-32)16-9-15-8-14(2-5-21(15)27-11-16)22-23(30-31-29-22)19-10-18(24)3-4-20(19)25/h2-5,8-13,26H,6-7H2,1H3,(H,29,30,31)
InChIKeyKVXAJGWPQBZQIM-UHFFFAOYSA-N
XLogP4.56
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (CID 146661724) is 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is CNCCn1cc(-c2cnc3ccc(-c4n[nH]nc4-c4cc(Cl)ccc4F)cc3c2)cn1.
What is the InChIKey of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The InChIKey is KVXAJGWPQBZQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7/c1-26-6-7-32-13-17(12-28-32)16-9-15-8-14(2-5-21(15)27-11-16)22-23(30-31-29-22)19-10-18(24)3-4-20(19)25/h2-5,8-13,26H,6-7H2,1H3,(H,29,30,31).
What are the key properties of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine has a molecular weight of 447.91 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 146661724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).