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

C48H44F11N9O5 — CID 158795763

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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)c(C)cc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)c(C)cc2C(F)(F)F)c2nccn12
InChIInChI=1S/C29H25F8N5O3.C19H19F3N4O2/c1-4-22(29(35,36)37)40-15-10-19(30)23(20(31)11-15)26(43)41-21(27(44)45)12-16-5-6-17(25-38-7-8-42(16)25)24-18(28(32,33)34)9-13(2)14(3)39-24;1-10-8-14(19(20,21)22)16(25-11(10)2)13-5-4-12(9-15(23)18(27)28-3)26-7-6-24-17(13)26/h5-11,21-22,40H,4,12H2,1-3H3,(H,41,43)(H,44,45);4-8,15H,9,23H2,1-3H3/t21-,22+;15-/m00/s1
InChIKeyISVOCIADIQEUBV-VSNNNGSLSA-N
MW1035.92 g/mol
LogP9.56
Rot. Bonds13

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate (PubChem CID 158795763) has the molecular formula C48H44F11N9O5 and a molecular weight of 1035.92 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate
PubChem CID158795763
Molecular FormulaC48H44F11N9O5
Molecular Weight1035.92 g/mol
Exact Mass1035.33
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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)c(C)cc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)c(C)cc2C(F)(F)F)c2nccn12
InChIInChI=1S/C29H25F8N5O3.C19H19F3N4O2/c1-4-22(29(35,36)37)40-15-10-19(30)23(20(31)11-15)26(43)41-21(27(44)45)12-16-5-6-17(25-38-7-8-42(16)25)24-18(28(32,33)34)9-13(2)14(3)39-24;1-10-8-14(19(20,21)22)16(25-11(10)2)13-5-4-12(9-15(23)18(27)28-3)26-7-6-24-17(13)26/h5-11,21-22,40H,4,12H2,1-3H3,(H,41,43)(H,44,45);4-8,15H,9,23H2,1-3H3/t21-,22+;15-/m00/s1
InChIKeyISVOCIADIQEUBV-VSNNNGSLSA-N
XLogP9.56
TPSA191.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.92
LogP ≤ 59.56
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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate with MolForge

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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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate (CID 158795763) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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)c(C)cc3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.COC(=O)[C@@H](N)Cc1ccc(-c2nc(C)c(C)cc2C(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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate?
The InChIKey is ISVOCIADIQEUBV-VSNNNGSLSA-N. The full InChI is InChI=1S/C29H25F8N5O3.C19H19F3N4O2/c1-4-22(29(35,36)37)40-15-10-19(30)23(20(31)11-15)26(43)41-21(27(44)45)12-16-5-6-17(25-38-7-8-42(16)25)24-18(28(32,33)34)9-13(2)14(3)39-24;1-10-8-14(19(20,21)22)16(25-11(10)2)13-5-4-12(9-15(23)18(27)28-3)26-7-6-24-17(13)26/h5-11,21-22,40H,4,12H2,1-3H3,(H,41,43)(H,44,45);4-8,15H,9,23H2,1-3H3/t21-,22+;15-/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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate has a molecular weight of 1035.92 g/mol, XLogP of 9.56, 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-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;methyl (2S)-2-amino-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoate is sourced from PubChem (CID 158795763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).