3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine

C53H55BrCl2F2N10O — CID 158173786

IUPAC3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)C1.CN(C)[C@H]1CCNC1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C24H23ClFN5.C23H18BrClFN3O.C6H14N2/c1-30(2)18-7-8-31(14-18)19-10-16-9-15(3-6-23(16)27-12-19)21-13-28-29-24(21)20-11-17(25)4-5-22(20)26;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;1-8(2)6-3-4-7-5-6/h3-6,9-13,18H,7-8,14H2,1-2H3,(H,28,29);4-7,9-13,22H,1-3,8H2;6-7H,3-5H2,1-2H3/t18-;;6-/m0.0/s1
InChIKeyFXTMVTOETSIDKX-RKDHEMDTSA-N
MW1036.90 g/mol
LogP12.15
Rot. Bonds8

About 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine

3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 158173786) has the molecular formula C53H55BrCl2F2N10O and a molecular weight of 1036.90 g/mol. Its IUPAC name is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine
PubChem CID158173786
Molecular FormulaC53H55BrCl2F2N10O
Molecular Weight1036.90 g/mol
Exact Mass1034.31
IUPAC Name3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@H]1CCN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)C1.CN(C)[C@H]1CCNC1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1
InChIInChI=1S/C24H23ClFN5.C23H18BrClFN3O.C6H14N2/c1-30(2)18-7-8-31(14-18)19-10-16-9-15(3-6-23(16)27-12-19)21-13-28-29-24(21)20-11-17(25)4-5-22(20)26;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;1-8(2)6-3-4-7-5-6/h3-6,9-13,18H,7-8,14H2,1-2H3,(H,28,29);4-7,9-13,22H,1-3,8H2;6-7H,3-5H2,1-2H3/t18-;;6-/m0.0/s1
InChIKeyFXTMVTOETSIDKX-RKDHEMDTSA-N
XLogP12.15
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.90
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine with MolForge

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Related Compounds

3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine
CID 157347113
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine;methane
CID 157575810
7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine
CID 157635143
1-(azetidin-3-yl)piperidine;7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-(3-piperidin-1-ylazetidin-1-yl)-1,5-naphthyridine
CID 158337707
3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 158498180
7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine;6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine
CID 158857723
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinoline;6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine;2-(4-propan-2-ylpiperazin-1-yl)ethanamine
CID 159383156
3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 159829340
7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;7-butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;7-[3-(4-tert-butylpiperazin-1-yl)propyl]-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;3-[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]propan-1-ol
CID 159978555
3-bromo-6-[2-(5-chloro-2-fluorophenyl)ethynyl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 160032013
7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;tert-butyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate;6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-1,5-naphthyridin-3-amine;6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3R)-pyrrolidin-3-yl]-1,5-naphthyridin-3-amine
CID 160160353
7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-[6-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrrolidin-3-amine
CID 160393939

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine (CID 158173786) is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@H]1CCN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)C1.CN(C)[C@H]1CCNC1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is FXTMVTOETSIDKX-RKDHEMDTSA-N. The full InChI is InChI=1S/C24H23ClFN5.C23H18BrClFN3O.C6H14N2/c1-30(2)18-7-8-31(14-18)19-10-16-9-15(3-6-23(16)27-12-19)21-13-28-29-24(21)20-11-17(25)4-5-22(20)26;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;1-8(2)6-3-4-7-5-6/h3-6,9-13,18H,7-8,14H2,1-2H3,(H,28,29);4-7,9-13,22H,1-3,8H2;6-7H,3-5H2,1-2H3/t18-;;6-/m0.0/s1.
What are the key properties of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine?
3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 1036.90 g/mol, XLogP of 12.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]quinoline;(3S)-1-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]quinolin-3-yl]-N,N-dimethylpyrrolidin-3-amine;(3S)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 158173786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).