1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one

C27H39F2N3O2 — CID 138742892

IUPAC1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESC[C@H]1CN(C(=O)CCC(C)(C)C)CCN1C(=O)[C@@H]1CN(C2CCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C27H39F2N3O2/c1-18-15-30(25(33)10-11-27(2,3)4)12-13-32(18)26(34)23-17-31(20-6-5-7-20)16-22(23)21-9-8-19(28)14-24(21)29/h8-9,14,18,20,22-23H,5-7,10-13,15-17H2,1-4H3/t18-,22-,23+/m0/s1
InChIKeyGJHKWATUGQGMGS-OFAXGOBFSA-N
MW475.62 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one

1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 138742892) has the molecular formula C27H39F2N3O2 and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID138742892
Molecular FormulaC27H39F2N3O2
Molecular Weight475.62 g/mol
Exact Mass475.30
IUPAC Name1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESC[C@H]1CN(C(=O)CCC(C)(C)C)CCN1C(=O)[C@@H]1CN(C2CCC2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C27H39F2N3O2/c1-18-15-30(25(33)10-11-27(2,3)4)12-13-32(18)26(34)23-17-31(20-6-5-7-20)16-22(23)21-9-8-19(28)14-24(21)29/h8-9,14,18,20,22-23H,5-7,10-13,15-17H2,1-4H3/t18-,22-,23+/m0/s1
InChIKeyGJHKWATUGQGMGS-OFAXGOBFSA-N
XLogP4.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one with MolForge

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Related Compounds

[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59131024
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 143088571
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]acetamide
CID 138628311
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
(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
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 138628272
N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628350
N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628353
[(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
N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide
CID 46219915
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130996
3-[(2S)-2-[(3S)-4-[(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 175110528

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 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) is 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one is C[C@H]1CN(C(=O)CCC(C)(C)C)CCN1C(=O)[C@@H]1CN(C2CCC2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is GJHKWATUGQGMGS-OFAXGOBFSA-N. The full InChI is InChI=1S/C27H39F2N3O2/c1-18-15-30(25(33)10-11-27(2,3)4)12-13-32(18)26(34)23-17-31(20-6-5-7-20)16-22(23)21-9-8-19(28)14-24(21)29/h8-9,14,18,20,22-23H,5-7,10-13,15-17H2,1-4H3/t18-,22-,23+/m0/s1.
What are the key properties of 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one?
1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 475.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 138742892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).