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

C24H20ClFN6 — CID 146661720

IUPAC2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)cn1
InChIInChI=1S/C24H20ClFN6/c1-27-6-7-32-14-18(12-30-32)17-9-16-8-15(2-5-23(16)28-11-17)21-13-29-31-24(21)20-10-19(25)3-4-22(20)26/h2-5,8-14,27H,6-7H2,1H3,(H,29,31)
InChIKeyLGRKAFJNMWHKEM-UHFFFAOYSA-N
MW446.92 g/mol
LogP5.17
Rot. Bonds6

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

2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (PubChem CID 146661720) has the molecular formula C24H20ClFN6 and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
PubChem CID146661720
Molecular FormulaC24H20ClFN6
Molecular Weight446.92 g/mol
Exact Mass446.14
IUPAC Name2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)cn1
InChIInChI=1S/C24H20ClFN6/c1-27-6-7-32-14-18(12-30-32)17-9-16-8-15(2-5-23(16)28-11-17)21-13-29-31-24(21)20-10-19(25)3-4-22(20)26/h2-5,8-14,27H,6-7H2,1H3,(H,29,31)
InChIKeyLGRKAFJNMWHKEM-UHFFFAOYSA-N
XLogP5.17
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (CID 146661720) is 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is CNCCn1cc(-c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)cn1.
What is the InChIKey of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The InChIKey is LGRKAFJNMWHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6/c1-27-6-7-32-14-18(12-30-32)17-9-16-8-15(2-5-23(16)28-11-17)21-13-29-31-24(21)20-10-19(25)3-4-22(20)26/h2-5,8-14,27H,6-7H2,1H3,(H,29,31).
What are the key properties of 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine has a molecular weight of 446.92 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 146661720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).