(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid

C26H25F3N4O5S2 — CID 59135632

IUPAC(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(c1cccc2cc(C3=NCC(CC(=O)N4CCC[C@H]4C(=O)O)S3)[nH]c12)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O5S2/c1-32(40(37,38)21-10-3-2-7-17(21)26(27,28)29)19-8-4-6-15-12-18(31-23(15)19)24-30-14-16(39-24)13-22(34)33-11-5-9-20(33)25(35)36/h2-4,6-8,10,12,16,20,31H,5,9,11,13-14H2,1H3,(H,35,36)/t16?,20-/m0/s1
InChIKeySVZJRJJYWACRCK-FZCLLLDFSA-N
MW594.64 g/mol
LogP4.34
Rot. Bonds7

About (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 59135632) has the molecular formula C26H25F3N4O5S2 and a molecular weight of 594.64 g/mol. Its IUPAC name is (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID59135632
Molecular FormulaC26H25F3N4O5S2
Molecular Weight594.64 g/mol
Exact Mass594.12
IUPAC Name(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCN(c1cccc2cc(C3=NCC(CC(=O)N4CCC[C@H]4C(=O)O)S3)[nH]c12)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H25F3N4O5S2/c1-32(40(37,38)21-10-3-2-7-17(21)26(27,28)29)19-8-4-6-15-12-18(31-23(15)19)24-30-14-16(39-24)13-22(34)33-11-5-9-20(33)25(35)36/h2-4,6-8,10,12,16,20,31H,5,9,11,13-14H2,1H3,(H,35,36)/t16?,20-/m0/s1
InChIKeySVZJRJJYWACRCK-FZCLLLDFSA-N
XLogP4.34
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
1-[2-[2-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119355551
N-[2-(5-cyano-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]-N-methylthiophene-2-sulfonamide
CID 59135830
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
N-[2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-N-methylthiophene-2-sulfinamide
CID 67490228
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
(2R)-1-[2-(2-oxo-1H-quinolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372066
N-methyl-N-[4-methyl-2-[5-(2-oxoethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide
CID 89040216
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 59135632) is (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid is CN(c1cccc2cc(C3=NCC(CC(=O)N4CCC[C@H]4C(=O)O)S3)[nH]c12)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SVZJRJJYWACRCK-FZCLLLDFSA-N. The full InChI is InChI=1S/C26H25F3N4O5S2/c1-32(40(37,38)21-10-3-2-7-17(21)26(27,28)29)19-8-4-6-15-12-18(31-23(15)19)24-30-14-16(39-24)13-22(34)33-11-5-9-20(33)25(35)36/h2-4,6-8,10,12,16,20,31H,5,9,11,13-14H2,1H3,(H,35,36)/t16?,20-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 594.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[7-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59135632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).