(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane

C33H44F3N3O4 — CID 159168274

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
SMILESC.Cc1cc(C)c(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4.CH4/c1-19-12-20(2)25(28(34)13-19)15-30(32(40)41)36-8-9-38(21(3)16-36)31(39)27-18-37(23-6-10-42-11-7-23)17-26(27)24-5-4-22(33)14-29(24)35;/h4-5,12-14,21,23,26-27,30H,6-11,15-18H2,1-3H3,(H,40,41);1H4/t21-,26-,27+,30-;/m0./s1
InChIKeyKLIUUYWZVDQBBN-MHUMTUENSA-N
MW603.73 g/mol
LogP4.78
Rot. Bonds7

About (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane

(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane (PubChem CID 159168274) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
PubChem CID159168274
Molecular FormulaC33H44F3N3O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
SMILESC.Cc1cc(C)c(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C32H40F3N3O4.CH4/c1-19-12-20(2)25(28(34)13-19)15-30(32(40)41)36-8-9-38(21(3)16-36)31(39)27-18-37(23-6-10-42-11-7-23)17-26(27)24-5-4-22(33)14-29(24)35;/h4-5,12-14,21,23,26-27,30H,6-11,15-18H2,1-3H3,(H,40,41);1H4/t21-,26-,27+,30-;/m0./s1
InChIKeyKLIUUYWZVDQBBN-MHUMTUENSA-N
XLogP4.78
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane 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

(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 138659921
2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,4,6-trimethylphenyl)propanoic acid
CID 134583845
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,6-difluoro-4-methylphenyl)propanoic acid
CID 138659797
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4-methylcyclopenta-1,3-dien-1-yl)propanoate
CID 138660339
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 138660066
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid
CID 138659786
1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one
CID 138742892
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
CID 134583913
(3R,4S)-3-(2,4-difluorophenyl)-4-methyl-1-(oxan-4-yl)pyrrolidine
CID 70966130
N-[(2S)-1-[(3S)-4-[4-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide;hydrochloride
CID 158134230
methyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 138659864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane (CID 159168274) is (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane is C.Cc1cc(C)c(C[C@@H](C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane?
The InChIKey is KLIUUYWZVDQBBN-MHUMTUENSA-N. The full InChI is InChI=1S/C32H40F3N3O4.CH4/c1-19-12-20(2)25(28(34)13-19)15-30(32(40)41)36-8-9-38(21(3)16-36)31(39)27-18-37(23-6-10-42-11-7-23)17-26(27)24-5-4-22(33)14-29(24)35;/h4-5,12-14,21,23,26-27,30H,6-11,15-18H2,1-3H3,(H,40,41);1H4/t21-,26-,27+,30-;/m0./s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane?
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane has a molecular weight of 603.73 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane is sourced from PubChem (CID 159168274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).