(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate

C46H40F11N9O5 — CID 159543889

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)ccc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)ccc2C(F)(F)F)c2nccn12
InChIInChI=1S/C28H23F8N5O3.C18H17F3N4O2/c1-3-21(28(34,35)36)39-14-10-18(29)22(19(30)11-14)25(42)40-20(26(43)44)12-15-5-6-16(24-37-8-9-41(15)24)23-17(27(31,32)33)7-4-13(2)38-23;1-10-3-6-13(18(19,20)21)15(24-10)12-5-4-11(9-14(22)17(26)27-2)25-8-7-23-16(12)25/h4-11,20-21,39H,3,12H2,1-2H3,(H,40,42)(H,43,44);3-8,14H,9,22H2,1-2H3/t20-,21+;14-/m00/s1
InChIKeyMENYPIDMZOXGSI-SNISBAGXSA-N
MW1007.86 g/mol
LogP8.95
Rot. Bonds13

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 159543889) has the molecular formula C46H40F11N9O5 and a molecular weight of 1007.86 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID159543889
Molecular FormulaC46H40F11N9O5
Molecular Weight1007.86 g/mol
Exact Mass1007.30
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)ccc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)ccc2C(F)(F)F)c2nccn12
InChIInChI=1S/C28H23F8N5O3.C18H17F3N4O2/c1-3-21(28(34,35)36)39-14-10-18(29)22(19(30)11-14)25(42)40-20(26(43)44)12-15-5-6-16(24-37-8-9-41(15)24)23-17(27(31,32)33)7-4-13(2)38-23;1-10-3-6-13(18(19,20)21)15(24-10)12-5-4-11(9-14(22)17(26)27-2)25-8-7-23-16(12)25/h4-11,20-21,39H,3,12H2,1-2H3,(H,40,42)(H,43,44);3-8,14H,9,22H2,1-2H3/t20-,21+;14-/m00/s1
InChIKeyMENYPIDMZOXGSI-SNISBAGXSA-N
XLogP8.95
TPSA191.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.86
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76853160
2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)-2-methylpropanoic acid
CID 76902378
4-[3-[(1R,6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106040
4-[3-[(1S,6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106244
methyl 2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)acetate
CID 86727886
US10087188, Example 191
CID 121455541
US10087188, Example 176
CID 121455545
US10087188, Example 193
CID 121455584
US10087188, Example 206
CID 121455618
US10040805, Example 9
CID 121461268
Methyl 8-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate
CID 137638432
4-[8-amino-3-[(6S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate (CID 159543889) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nc(C)ccc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)ccc2C(F)(F)F)c2nccn12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is MENYPIDMZOXGSI-SNISBAGXSA-N. The full InChI is InChI=1S/C28H23F8N5O3.C18H17F3N4O2/c1-3-21(28(34,35)36)39-14-10-18(29)22(19(30)11-14)25(42)40-20(26(43)44)12-15-5-6-16(24-37-8-9-41(15)24)23-17(27(31,32)33)7-4-13(2)38-23;1-10-3-6-13(18(19,20)21)15(24-10)12-5-4-11(9-14(22)17(26)27-2)25-8-7-23-16(12)25/h4-11,20-21,39H,3,12H2,1-2H3,(H,40,42)(H,43,44);3-8,14H,9,22H2,1-2H3/t20-,21+;14-/m00/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1007.86 g/mol, XLogP of 8.95, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 159543889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).