N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide

C23H18Cl2FN3O — CID 4563440

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCc2ccc(Cl)cc2Cl)c2cc(F)ccc2n1
InChIInChI=1S/C23H18Cl2FN3O/c1-29-10-2-3-22(29)21-13-18(17-12-16(26)6-7-20(17)28-21)23(30)27-9-8-14-4-5-15(24)11-19(14)25/h2-7,10-13H,8-9H2,1H3,(H,27,30)
InChIKeyKPNNNXJXMKHFAN-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.66
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide (PubChem CID 4563440) has the molecular formula C23H18Cl2FN3O and a molecular weight of 442.32 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
PubChem CID4563440
Molecular FormulaC23H18Cl2FN3O
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCCc2ccc(Cl)cc2Cl)c2cc(F)ccc2n1
InChIInChI=1S/C23H18Cl2FN3O/c1-29-10-2-3-22(29)21-13-18(17-12-16(26)6-7-20(17)28-21)23(30)27-9-8-14-4-5-15(24)11-19(14)25/h2-7,10-13H,8-9H2,1H3,(H,27,30)
InChIKeyKPNNNXJXMKHFAN-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-(3-methylbutyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750100
6-fluoro-N-(2-fluorophenyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750067
N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42759469
N-butan-2-yl-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750065
6-methyl-N-(3-methylbutyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42749636
N-(1,2-diphenylethyl)-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42659190
N-(3-methoxypropyl)-6-methyl-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42749642
N-[5-(diethylamino)pentan-2-yl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 3959644
N-butyl-6-fluoro-2-phenylquinoline-4-carboxamide
CID 42750116
N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-1H-indole-3-carboxamide
CID 113206229
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46080104
2-(2-chlorophenyl)-6-fluoroquinoline-4-carboxylic acid
CID 3357522

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide (CID 4563440) is N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide is Cn1cccc1-c1cc(C(=O)NCCc2ccc(Cl)cc2Cl)c2cc(F)ccc2n1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide?
The InChIKey is KPNNNXJXMKHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O/c1-29-10-2-3-22(29)21-13-18(17-12-16(26)6-7-20(17)28-21)23(30)27-9-8-14-4-5-15(24)11-19(14)25/h2-7,10-13H,8-9H2,1H3,(H,27,30).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide has a molecular weight of 442.32 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-6-fluoro-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 4563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).