(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

C29H28F4N4O4S — CID 135175257

IUPAC(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C29H28F4N4O4S/c1-15(2)23(37-12-18-7-8-19(30)9-21(18)27(37)40)28(41)36-13-20(38)10-22(36)26(39)34-11-16-3-5-17(6-4-16)24-25(29(31,32)33)35-14-42-24/h3-9,14-15,20,22-23,38H,10-13H2,1-2H3,(H,34,39)/t20-,22+,23+/m1/s1
InChIKeyHEKAASXJYWRXFX-PUHATCMVSA-N
MW604.63 g/mol
LogP4.23
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135175257) has the molecular formula C29H28F4N4O4S and a molecular weight of 604.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135175257
Molecular FormulaC29H28F4N4O4S
Molecular Weight604.63 g/mol
Exact Mass604.18
IUPAC Name(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C29H28F4N4O4S/c1-15(2)23(37-12-18-7-8-19(30)9-21(18)27(37)40)28(41)36-13-20(38)10-22(36)26(39)34-11-16-3-5-17(6-4-16)24-25(29(31,32)33)35-14-42-24/h3-9,14-15,20,22-23,38H,10-13H2,1-2H3,(H,34,39)/t20-,22+,23+/m1/s1
InChIKeyHEKAASXJYWRXFX-PUHATCMVSA-N
XLogP4.23
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 135175257) is (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccc(F)cc2C1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HEKAASXJYWRXFX-PUHATCMVSA-N. The full InChI is InChI=1S/C29H28F4N4O4S/c1-15(2)23(37-12-18-7-8-19(30)9-21(18)27(37)40)28(41)36-13-20(38)10-22(36)26(39)34-11-16-3-5-17(6-4-16)24-25(29(31,32)33)35-14-42-24/h3-9,14-15,20,22-23,38H,10-13H2,1-2H3,(H,34,39)/t20-,22+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).