2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C19H21BrClF2N3OS — CID 44535967

IUPAC2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)F)c1Br.Cl
InChIInChI=1S/C19H20BrF2N3OS.ClH/c1-11-15(27-18(17(11)20)19(21)22)10-23-7-4-8-24-16-9-14(26)12-5-2-3-6-13(12)25-16;/h2-3,5-6,9,19,23H,4,7-8,10H2,1H3,(H2,24,25,26);1H
InChIKeyCCXFPHYVDFRUHE-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.61
Rot. Bonds8

About 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535967) has the molecular formula C19H21BrClF2N3OS and a molecular weight of 492.82 g/mol. Its IUPAC name is 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535967
Molecular FormulaC19H21BrClF2N3OS
Molecular Weight492.82 g/mol
Exact Mass491.02
IUPAC Name2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)F)c1Br.Cl
InChIInChI=1S/C19H20BrF2N3OS.ClH/c1-11-15(27-18(17(11)20)19(21)22)10-23-7-4-8-24-16-9-14(26)12-5-2-3-6-13(12)25-16;/h2-3,5-6,9,19,23H,4,7-8,10H2,1H3,(H2,24,25,26);1H
InChIKeyCCXFPHYVDFRUHE-UHFFFAOYSA-N
XLogP5.61
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535967) is 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)F)c1Br.Cl.
What is the InChIKey of 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is CCXFPHYVDFRUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2N3OS.ClH/c1-11-15(27-18(17(11)20)19(21)22)10-23-7-4-8-24-16-9-14(26)12-5-2-3-6-13(12)25-16;/h2-3,5-6,9,19,23H,4,7-8,10H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 492.82 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).