N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide

C21H19BrFN3O — CID 86886615

IUPACN-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2nc1N1CCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C21H19BrFN3O/c1-25(19-9-8-15(22)13-17(19)23)21(27)16-12-14-6-2-3-7-18(14)24-20(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyDIYSEMKOZQBDIU-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.01
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide

N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide (PubChem CID 86886615) has the molecular formula C21H19BrFN3O and a molecular weight of 428.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
PubChem CID86886615
Molecular FormulaC21H19BrFN3O
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC NameN-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide
SMILESCN(C(=O)c1cc2ccccc2nc1N1CCCC1)c1ccc(Br)cc1F
InChIInChI=1S/C21H19BrFN3O/c1-25(19-9-8-15(22)13-17(19)23)21(27)16-12-14-6-2-3-7-18(14)24-20(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyDIYSEMKOZQBDIU-UHFFFAOYSA-N
XLogP5.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide (CID 86886615) is N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide is CN(C(=O)c1cc2ccccc2nc1N1CCCC1)c1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide?
The InChIKey is DIYSEMKOZQBDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O/c1-25(19-9-8-15(22)13-17(19)23)21(27)16-12-14-6-2-3-7-18(14)24-20(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide has a molecular weight of 428.31 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 86886615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).