2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
C29H23F8N5O4 — CID 146583562
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCc1ccc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1
InChIInChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(H,40,43)(H,44,45)
InChIKeyATTHIHXKKKYVIB-UHFFFAOYSA-N
MW657.52 g/mol
LogP5.19
Rot. Bonds7
About 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583562) has the molecular formula C29H23F8N5O4 and a molecular weight of 657.52 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
Molecular Properties
| Compound Name | 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid |
|---|---|
| PubChem CID | 146583562 |
| Molecular Formula | C29H23F8N5O4 |
| Molecular Weight | 657.52 g/mol |
| Exact Mass | 657.16 |
| IUPAC Name | 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid |
| SMILES | Cc1ccc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1 |
| InChI | InChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(H,40,43)(H,44,45) |
| InChIKey | ATTHIHXKKKYVIB-UHFFFAOYSA-N |
| XLogP | 5.19 |
| TPSA | 109.06 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 657.52 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583562) is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is Cc1ccc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)n3ccnc23)n1.
What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is ATTHIHXKKKYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F8N5O4/c1-14-2-5-18(28(32,33)34)24(39-14)17-4-3-15(42-7-6-38-25(17)42)12-21(27(44)45)40-26(43)23-19(30)10-16(11-20(23)31)41-8-9-46-13-22(41)29(35,36)37/h2-7,10-11,21-22H,8-9,12-13H2,1H3,(H,40,43)(H,44,45).
What are the key properties of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 657.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146583562 — identifiers, structure, computed properties (public domain)
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