6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride

C27H26ClF3N6O2 — CID 127035794

IUPAC6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1.Cl
InChIInChI=1S/C27H25F3N6O2.ClH/c1-38-24-7-3-17(14-34-24)16-2-5-22-19(12-16)25(20(15-33-22)26(31)37)35-18-4-6-23(21(13-18)27(28,29)30)36-10-8-32-9-11-36;/h2-7,12-15,32H,8-11H2,1H3,(H2,31,37)(H,33,35);1H
InChIKeyZWCLRBNMZYTCCW-UHFFFAOYSA-N
MW558.99 g/mol
LogP5.00
Rot. Bonds6

About 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride

6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride (PubChem CID 127035794) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
PubChem CID127035794
Molecular FormulaC27H26ClF3N6O2
Molecular Weight558.99 g/mol
Exact Mass558.18
IUPAC Name6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCOc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1.Cl
InChIInChI=1S/C27H25F3N6O2.ClH/c1-38-24-7-3-17(14-34-24)16-2-5-22-19(12-16)25(20(15-33-22)26(31)37)35-18-4-6-23(21(13-18)27(28,29)30)36-10-8-32-9-11-36;/h2-7,12-15,32H,8-11H2,1H3,(H2,31,37)(H,33,35);1H
InChIKeyZWCLRBNMZYTCCW-UHFFFAOYSA-N
XLogP5.00
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.99
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride 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-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride (CID 127035794) is 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride is COc1ccc(-c2ccc3ncc(C(N)=O)c(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c2)cn1.Cl.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The InChIKey is ZWCLRBNMZYTCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2.ClH/c1-38-24-7-3-17(14-34-24)16-2-5-22-19(12-16)25(20(15-33-22)26(31)37)35-18-4-6-23(21(13-18)27(28,29)30)36-10-8-32-9-11-36;/h2-7,12-15,32H,8-11H2,1H3,(H2,31,37)(H,33,35);1H.
What are the key properties of 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride has a molecular weight of 558.99 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 127035794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).