6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one

C31H34FN3O4S — CID 157307691

IUPAC6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C31H34FN3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3/t18-,24+,26-,28-/m0/s1
InChIKeyHKGXUFQHLZBNRC-CNXHYLPESA-N
MW563.70 g/mol
LogP4.79
Rot. Bonds9

About 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one

6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (PubChem CID 157307691) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
PubChem CID157307691
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Name6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C31H34FN3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3/t18-,24+,26-,28-/m0/s1
InChIKeyHKGXUFQHLZBNRC-CNXHYLPESA-N
XLogP4.79
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (CID 157307691) is 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.
What is the InChIKey of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The InChIKey is HKGXUFQHLZBNRC-CNXHYLPESA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-4-18(2)28(35-15-22-10-11-23(32)13-25(22)30(35)38)31(39)34-16-24(36)14-26(34)27(37)12-7-20-5-8-21(9-6-20)29-19(3)33-17-40-29/h5-6,8-11,13,17-18,24,26,28,36H,4,7,12,14-16H2,1-3H3/t18-,24+,26-,28-/m0/s1.
What are the key properties of 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one has a molecular weight of 563.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2S,3S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157307691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).