(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid

C25H29F3N6O7S2 — CID 42646005

IUPAC(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCCc1nccn1-c1cc(-c2sc(NC(=O)N3C[C@@H](O)C[C@H]3C(N)=O)nc2C)ccc1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O5S2.C2HF3O2/c1-4-5-19-25-8-9-28(19)16-10-14(6-7-18(16)36(3,33)34)20-13(2)26-22(35-20)27-23(32)29-12-15(30)11-17(29)21(24)31;3-2(4,5)1(6)7/h6-10,15,17,30H,4-5,11-12H2,1-3H3,(H2,24,31)(H,26,27,32);(H,6,7)/t15-,17-;/m0./s1
InChIKeyVLJRFURUJJRGRP-NBLXOJGSSA-N
MW646.67 g/mol
LogP2.75
Rot. Bonds7

About (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid

(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 42646005) has the molecular formula C25H29F3N6O7S2 and a molecular weight of 646.67 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID42646005
Molecular FormulaC25H29F3N6O7S2
Molecular Weight646.67 g/mol
Exact Mass646.15
IUPAC Name(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCCc1nccn1-c1cc(-c2sc(NC(=O)N3C[C@@H](O)C[C@H]3C(N)=O)nc2C)ccc1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O5S2.C2HF3O2/c1-4-5-19-25-8-9-28(19)16-10-14(6-7-18(16)36(3,33)34)20-13(2)26-22(35-20)27-23(32)29-12-15(30)11-17(29)21(24)31;3-2(4,5)1(6)7/h6-10,15,17,30H,4-5,11-12H2,1-3H3,(H2,24,31)(H,26,27,32);(H,6,7)/t15-,17-;/m0./s1
InChIKeyVLJRFURUJJRGRP-NBLXOJGSSA-N
XLogP2.75
TPSA197.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.67
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-N-(1H-pyrazol-5-yl)-1,3-thiazol-2-amine
CID 87383094
(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 42646248
N-[4-methyl-5-[3-(2-methylimidazol-1-yl)-4-methylsulfonylphenyl]-1,3-thiazol-2-yl]acetamide
CID 87061343
(2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872870
(2S,4R)-4-[(2-fluorophenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872901
(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(1,3-thiazol-2-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 168872875
1-N-[4-methyl-5-[2-(1,1,1,2-tetrafluoropropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 146697209
(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872925
(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 168872909
N-[5-(3-imidazol-1-yl-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 53429448
(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872918
1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 86598413

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid (CID 42646005) is (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid is CCCc1nccn1-c1cc(-c2sc(NC(=O)N3C[C@@H](O)C[C@H]3C(N)=O)nc2C)ccc1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLJRFURUJJRGRP-NBLXOJGSSA-N. The full InChI is InChI=1S/C23H28N6O5S2.C2HF3O2/c1-4-5-19-25-8-9-28(19)16-10-14(6-7-18(16)36(3,33)34)20-13(2)26-22(35-20)27-23(32)29-12-15(30)11-17(29)21(24)31;3-2(4,5)1(6)7/h6-10,15,17,30H,4-5,11-12H2,1-3H3,(H2,24,31)(H,26,27,32);(H,6,7)/t15-,17-;/m0./s1.
What are the key properties of (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid?
(2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.67 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-N-[4-methyl-5-[4-methylsulfonyl-3-(2-propylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42646005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).