6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline

C28H30ClFN6 — CID 146662018

IUPAC6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4ccc(-c5cn[nH]c5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1
InChIInChI=1S/C28H30ClFN6/c1-34-10-12-36(13-11-34)22-6-8-35(9-7-22)23-15-20-14-19(2-5-27(20)31-17-23)25-18-32-33-28(25)24-16-21(29)3-4-26(24)30/h2-5,14-18,22H,6-13H2,1H3,(H,32,33)
InChIKeyBTEFBBBRLSMZLC-UHFFFAOYSA-N
MW505.04 g/mol
LogP5.30
Rot. Bonds4

About 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline

6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline (PubChem CID 146662018) has the molecular formula C28H30ClFN6 and a molecular weight of 505.04 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
PubChem CID146662018
Molecular FormulaC28H30ClFN6
Molecular Weight505.04 g/mol
Exact Mass504.22
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline
SMILESCN1CCN(C2CCN(c3cnc4ccc(-c5cn[nH]c5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1
InChIInChI=1S/C28H30ClFN6/c1-34-10-12-36(13-11-34)22-6-8-35(9-7-22)23-15-20-14-19(2-5-27(20)31-17-23)25-18-32-33-28(25)24-16-21(29)3-4-26(24)30/h2-5,14-18,22H,6-13H2,1H3,(H,32,33)
InChIKeyBTEFBBBRLSMZLC-UHFFFAOYSA-N
XLogP5.30
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline (CID 146662018) is 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline is CN1CCN(C2CCN(c3cnc4ccc(-c5cn[nH]c5-c5cc(Cl)ccc5F)cc4c3)CC2)CC1.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
The InChIKey is BTEFBBBRLSMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6/c1-34-10-12-36(13-11-34)22-6-8-35(9-7-22)23-15-20-14-19(2-5-27(20)31-17-23)25-18-32-33-28(25)24-16-21(29)3-4-26(24)30/h2-5,14-18,22H,6-13H2,1H3,(H,32,33).
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline?
6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline has a molecular weight of 505.04 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinoline is sourced from PubChem (CID 146662018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).