methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C27H27F3N4O5S — CID 161410976

IUPACmethane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC.CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncccc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N4O3S.C2HF3O2.CH4/c1-14(2)20(23(30)31)27-22(29)17-7-5-15(6-8-17)16-9-11-18(12-10-16)26-24-28-21-19(32-24)4-3-13-25-21;3-2(4,5)1(6)7;/h3-14,20H,1-2H3,(H,27,29)(H,30,31)(H,25,26,28);(H,6,7);1H4/t20-;;/m0../s1
InChIKeyQTRLJJQLNCLLKO-FJSYBICCSA-N
MW576.60 g/mol
LogP6.21
Rot. Bonds7

About methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 161410976) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID161410976
Molecular FormulaC27H27F3N4O5S
Molecular Weight576.60 g/mol
Exact Mass576.17
IUPAC Namemethane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC.CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncccc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N4O3S.C2HF3O2.CH4/c1-14(2)20(23(30)31)27-22(29)17-7-5-15(6-8-17)16-9-11-18(12-10-16)26-24-28-21-19(32-24)4-3-13-25-21;3-2(4,5)1(6)7;/h3-14,20H,1-2H3,(H,27,29)(H,30,31)(H,25,26,28);(H,6,7);1H4/t20-;;/m0../s1
InChIKeyQTRLJJQLNCLLKO-FJSYBICCSA-N
XLogP6.21
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoate
CID 87519358
methane;2,2,2-trifluoroacetic acid;(2S)-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]pentanoic acid
CID 159907042
(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid
CID 58270604
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
CID 11511327
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59385332
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
(2R)-3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 79011144

Frequently Asked Questions

What is the IUPAC name of methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 161410976) is methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is C.CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncccc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QTRLJJQLNCLLKO-FJSYBICCSA-N. The full InChI is InChI=1S/C24H22N4O3S.C2HF3O2.CH4/c1-14(2)20(23(30)31)27-22(29)17-7-5-15(6-8-17)16-9-11-18(12-10-16)26-24-28-21-19(32-24)4-3-13-25-21;3-2(4,5)1(6)7;/h3-14,20H,1-2H3,(H,27,29)(H,30,31)(H,25,26,28);(H,6,7);1H4/t20-;;/m0../s1.
What are the key properties of methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 576.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S)-3-methyl-2-[[4-[4-([1,3]thiazolo[4,5-b]pyridin-2-ylamino)phenyl]benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).