4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride

C53H54BrClF6N6O6 — CID 159243556

IUPAC4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN(c2ccnc(C)c2)C[C@H]1c1ccc(F)cc1F.COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cc1cc(Br)ccn1.Cc1cc(N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3F)C2)ccn1.Cl
InChIInChI=1S/C18H18F2N2O2.C17H16F2N2O2.C12H13F2NO2.C6H6BrN.ClH/c1-11-7-13(5-6-21-11)22-9-15(16(10-22)18(23)24-2)14-4-3-12(19)8-17(14)20;1-10-6-12(4-5-20-10)21-8-14(15(9-21)17(22)23)13-3-2-11(18)7-16(13)19;1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;1-5-4-6(7)2-3-8-5;/h3-8,15-16H,9-10H2,1-2H3;2-7,14-15H,8-9H2,1H3,(H,22,23);2-4,9-10,15H,5-6H2,1H3;2-4H,1H3;1H/t15-,16+;14-,15+;9-,10+;;/m000../s1
InChIKeyFSYXQXWUGBOTKP-GCIWTYLVSA-N
MW1100.40 g/mol
LogP10.05
Rot. Bonds8

About 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride

4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 159243556) has the molecular formula C53H54BrClF6N6O6 and a molecular weight of 1100.40 g/mol. Its IUPAC name is 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
PubChem CID159243556
Molecular FormulaC53H54BrClF6N6O6
Molecular Weight1100.40 g/mol
Exact Mass1098.29
IUPAC Name4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN(c2ccnc(C)c2)C[C@H]1c1ccc(F)cc1F.COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cc1cc(Br)ccn1.Cc1cc(N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3F)C2)ccn1.Cl
InChIInChI=1S/C18H18F2N2O2.C17H16F2N2O2.C12H13F2NO2.C6H6BrN.ClH/c1-11-7-13(5-6-21-11)22-9-15(16(10-22)18(23)24-2)14-4-3-12(19)8-17(14)20;1-10-6-12(4-5-20-10)21-8-14(15(9-21)17(22)23)13-3-2-11(18)7-16(13)19;1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;1-5-4-6(7)2-3-8-5;/h3-8,15-16H,9-10H2,1-2H3;2-7,14-15H,8-9H2,1H3,(H,22,23);2-4,9-10,15H,5-6H2,1H3;2-4H,1H3;1H/t15-,16+;14-,15+;9-,10+;;/m000../s1
InChIKeyFSYXQXWUGBOTKP-GCIWTYLVSA-N
XLogP10.05
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.40
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-[[3-(6-fluoro-3-pyridinyl)phenyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;3-(6-fluoro-3-pyridinyl)aniline;(3S,4R)-N-[3-(6-fluoro-3-pyridinyl)phenyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 161576727

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 159243556) is 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CN(c2ccnc(C)c2)C[C@H]1c1ccc(F)cc1F.COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F.Cc1cc(Br)ccn1.Cc1cc(N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3F)C2)ccn1.Cl.
What is the InChIKey of 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is FSYXQXWUGBOTKP-GCIWTYLVSA-N. The full InChI is InChI=1S/C18H18F2N2O2.C17H16F2N2O2.C12H13F2NO2.C6H6BrN.ClH/c1-11-7-13(5-6-21-11)22-9-15(16(10-22)18(23)24-2)14-4-3-12(19)8-17(14)20;1-10-6-12(4-5-20-10)21-8-14(15(9-21)17(22)23)13-3-2-11(18)7-16(13)19;1-17-12(16)10-6-15-5-9(10)8-3-2-7(13)4-11(8)14;1-5-4-6(7)2-3-8-5;/h3-8,15-16H,9-10H2,1-2H3;2-7,14-15H,8-9H2,1H3,(H,22,23);2-4,9-10,15H,5-6H2,1H3;2-4H,1H3;1H/t15-,16+;14-,15+;9-,10+;;/m000../s1.
What are the key properties of 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride?
4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 1100.40 g/mol, XLogP of 10.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylpyridine;(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylate;methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 159243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).