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

C30H45BrClFN4O4 — CID 158134230

IUPACN-[(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
SMILESCC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)C2CN(C3CCOCC3)CC2c2ccc(Br)cc2F)[C@@H](C)C1.Cl
InChIInChI=1S/C30H44BrFN4O4.ClH/c1-19-16-34(29(39)27(33-20(2)37)15-30(3,4)5)10-11-36(19)28(38)25-18-35(22-8-12-40-13-9-22)17-24(25)23-7-6-21(31)14-26(23)32;/h6-7,14,19,22,24-25,27H,8-13,15-18H2,1-5H3,(H,33,37);1H/t19-,24?,25?,27-;/m0./s1
InChIKeyBSRLCKLIQHMNRO-YCCHQERKSA-N
MW660.07 g/mol
LogP4.20
Rot. Bonds6

About 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

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 (PubChem CID 158134230) has the molecular formula C30H45BrClFN4O4 and a molecular weight of 660.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158134230
Molecular FormulaC30H45BrClFN4O4
Molecular Weight660.07 g/mol
Exact Mass658.23
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)C2CN(C3CCOCC3)CC2c2ccc(Br)cc2F)[C@@H](C)C1.Cl
InChIInChI=1S/C30H44BrFN4O4.ClH/c1-19-16-34(29(39)27(33-20(2)37)15-30(3,4)5)10-11-36(19)28(38)25-18-35(22-8-12-40-13-9-22)17-24(25)23-7-6-21(31)14-26(23)32;/h6-7,14,19,22,24-25,27H,8-13,15-18H2,1-5H3,(H,33,37);1H/t19-,24?,25?,27-;/m0./s1
InChIKeyBSRLCKLIQHMNRO-YCCHQERKSA-N
XLogP4.20
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.07
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138665749
N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138628361
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-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide
CID 138743179
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)-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
(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
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)-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-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
CID 145242951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)C2CN(C3CCOCC3)CC2c2ccc(Br)cc2F)[C@@H](C)C1.Cl.
What is the InChIKey of 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?
The InChIKey is BSRLCKLIQHMNRO-YCCHQERKSA-N. The full InChI is InChI=1S/C30H44BrFN4O4.ClH/c1-19-16-34(29(39)27(33-20(2)37)15-30(3,4)5)10-11-36(19)28(38)25-18-35(22-8-12-40-13-9-22)17-24(25)23-7-6-21(31)14-26(23)32;/h6-7,14,19,22,24-25,27H,8-13,15-18H2,1-5H3,(H,33,37);1H/t19-,24?,25?,27-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 660.07 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158134230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).