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

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

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

Launch Full Analysis

Related Compounds

1-[6-Bromo-2-(4-morpholinyl)-4-phenyl-3-quinolinyl]ethanone
CID 1393217
3-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one
CID 16029356
N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-1-yl]-N-methylacetamide
CID 56594891
2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-1-yl]-N,N-dipropylacetamide
CID 56594893
2-[2-(4-Bromoanilino)-3-methylquinolin-8-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 89793643
3-bromo-2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-7,7-dimethyl-7,8-dihydro-6H-quinolin-5-one
CID 24777446
2-amino-N-(4-phenylbutyl)quinoline-3-carboxamide
CID 53299590
N,N-diethyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-1-yl]acetamide
CID 56594892
6-Bromo-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
CID 86344796
12-(4-Bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
CID 164622335
12-(3-Bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
CID 164622433
7-Fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4(9),5,7,11,13,15,17,19-nonaene-2,10-dione
CID 163918818

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).