(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

C32H39ClF3N3O4 — CID 138659786

IUPAC(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
SMILESCc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C32H39ClF3N3O4/c1-19-4-5-21(29(36)28(19)35)15-32(3,31(41)42)38-10-11-39(20(2)16-38)30(40)26-18-37(23-8-12-43-13-9-23)17-25(26)24-7-6-22(33)14-27(24)34/h4-7,14,20,23,25-26H,8-13,15-18H2,1-3H3,(H,41,42)/t20-,25-,26+,32-/m0/s1
InChIKeyFPYWVSSKLHDKNU-TUPCWGQZSA-N
MW622.13 g/mol
LogP4.88
Rot. Bonds7

About (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

(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 (PubChem CID 138659786) has the molecular formula C32H39ClF3N3O4 and a molecular weight of 622.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138659786
Molecular FormulaC32H39ClF3N3O4
Molecular Weight622.13 g/mol
Exact Mass621.26
IUPAC Name(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
SMILESCc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1F
InChIInChI=1S/C32H39ClF3N3O4/c1-19-4-5-21(29(36)28(19)35)15-32(3,31(41)42)38-10-11-39(20(2)16-38)30(40)26-18-37(23-8-12-43-13-9-23)17-25(26)24-7-6-22(33)14-27(24)34/h4-7,14,20,23,25-26H,8-13,15-18H2,1-3H3,(H,41,42)/t20-,25-,26+,32-/m0/s1
InChIKeyFPYWVSSKLHDKNU-TUPCWGQZSA-N
XLogP4.88
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.13
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoate
CID 138659855
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
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
(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
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-[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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C[C@@](C)(C(=O)O)N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3F)[C@@H](C)C2)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is FPYWVSSKLHDKNU-TUPCWGQZSA-N. The full InChI is InChI=1S/C32H39ClF3N3O4/c1-19-4-5-21(29(36)28(19)35)15-32(3,31(41)42)38-10-11-39(20(2)16-38)30(40)26-18-37(23-8-12-43-13-9-23)17-25(26)24-7-6-22(33)14-27(24)34/h4-7,14,20,23,25-26H,8-13,15-18H2,1-3H3,(H,41,42)/t20-,25-,26+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.13 g/mol, XLogP of 4.88, 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-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-difluoro-4-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 138659786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).