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

C30H44F2N4O3 — CID 138628311

IUPACN-[(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
SMILESCC(=O)N[C@@H](CC1CCCC1)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1
InChIInChI=1S/C30H44F2N4O3/c1-19-16-34(29(39)27(33-20(2)37)14-21-8-6-7-9-21)12-13-36(19)28(38)25-18-35(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h10-11,15,19,21,24-25,27H,6-9,12-14,16-18H2,1-5H3,(H,33,37)/t19-,24-,25+,27-/m0/s1
InChIKeyJMWLELRCNGREAX-PAGJKFBLSA-N
MW546.70 g/mol
LogP3.92
Rot. Bonds6

About 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

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 (PubChem CID 138628311) has the molecular formula C30H44F2N4O3 and a molecular weight of 546.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID138628311
Molecular FormulaC30H44F2N4O3
Molecular Weight546.70 g/mol
Exact Mass546.34
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](CC1CCCC1)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1
InChIInChI=1S/C30H44F2N4O3/c1-19-16-34(29(39)27(33-20(2)37)14-21-8-6-7-9-21)12-13-36(19)28(38)25-18-35(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h10-11,15,19,21,24-25,27H,6-9,12-14,16-18H2,1-5H3,(H,33,37)/t19-,24-,25+,27-/m0/s1
InChIKeyJMWLELRCNGREAX-PAGJKFBLSA-N
XLogP3.92
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 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]carbamate
CID 138742363
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
CID 162607243
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-[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
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[1-cyclohexyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methanone
CID 10098133
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 138628272
tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-cyanophenyl)-1-oxopropan-2-yl]carbamate
CID 138742851
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](CC1CCCC1)C(=O)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is JMWLELRCNGREAX-PAGJKFBLSA-N. The full InChI is InChI=1S/C30H44F2N4O3/c1-19-16-34(29(39)27(33-20(2)37)14-21-8-6-7-9-21)12-13-36(19)28(38)25-18-35(30(3,4)5)17-24(25)23-11-10-22(31)15-26(23)32/h10-11,15,19,21,24-25,27H,6-9,12-14,16-18H2,1-5H3,(H,33,37)/t19-,24-,25+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.70 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138628311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).