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

C28H26F6N4O5S — CID 159907042

IUPACmethane;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
SMILESC.CCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F3N4O3S.C2HF3O2.CH4/c1-2-3-19(23(34)35)31-22(33)16-6-4-14(5-7-16)15-8-10-18(11-9-15)30-24-32-21-20(36-24)12-17(13-29-21)25(26,27)28;3-2(4,5)1(6)7;/h4-13,19H,2-3H2,1H3,(H,31,33)(H,34,35)(H,29,30,32);(H,6,7);1H4/t19-;;/m0../s1
InChIKeyXSHAKJZAYZVMKM-TXEPZDRESA-N
MW644.59 g/mol
LogP7.37
Rot. Bonds8

About 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

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 (PubChem CID 159907042) has the molecular formula C28H26F6N4O5S and a molecular weight of 644.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159907042
Molecular FormulaC28H26F6N4O5S
Molecular Weight644.59 g/mol
Exact Mass644.15
IUPAC Namemethane;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
SMILESC.CCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F3N4O3S.C2HF3O2.CH4/c1-2-3-19(23(34)35)31-22(33)16-6-4-14(5-7-16)15-8-10-18(11-9-15)30-24-32-21-20(36-24)12-17(13-29-21)25(26,27)28;3-2(4,5)1(6)7;/h4-13,19H,2-3H2,1H3,(H,31,33)(H,34,35)(H,29,30,32);(H,6,7);1H4/t19-;;/m0../s1
InChIKeyXSHAKJZAYZVMKM-TXEPZDRESA-N
XLogP7.37
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
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
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
CID 157351343
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 107144499
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ncc(C(F)(F)F)cc4s3)cc2)cc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XSHAKJZAYZVMKM-TXEPZDRESA-N. The full InChI is InChI=1S/C25H21F3N4O3S.C2HF3O2.CH4/c1-2-3-19(23(34)35)31-22(33)16-6-4-14(5-7-16)15-8-10-18(11-9-15)30-24-32-21-20(36-24)12-17(13-29-21)25(26,27)28;3-2(4,5)1(6)7;/h4-13,19H,2-3H2,1H3,(H,31,33)(H,34,35)(H,29,30,32);(H,6,7);1H4/t19-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 644.59 g/mol, XLogP of 7.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159907042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).