(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

C28H20F9N5O4 — CID 166721213

IUPAC(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncc(F)cc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F
InChIInChI=1S/C28H20F9N5O4/c29-13-7-17(27(32,33)34)23(39-11-13)16-2-1-14(42-4-3-38-24(16)42)10-20(26(44)45)40-25(43)22-18(30)8-15(9-19(22)31)41-5-6-46-12-21(41)28(35,36)37/h1-4,7-9,11,20-21H,5-6,10,12H2,(H,40,43)(H,44,45)/t20-,21?/m0/s1
InChIKeyPLJZHCYDCAUPPC-BGERDNNASA-N
MW661.48 g/mol
LogP5.03
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 166721213) has the molecular formula C28H20F9N5O4 and a molecular weight of 661.48 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID166721213
Molecular FormulaC28H20F9N5O4
Molecular Weight661.48 g/mol
Exact Mass661.14
IUPAC Name(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ncc(F)cc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F
InChIInChI=1S/C28H20F9N5O4/c29-13-7-17(27(32,33)34)23(39-11-13)16-2-1-14(42-4-3-38-24(16)42)10-20(26(44)45)40-25(43)22-18(30)8-15(9-19(22)31)41-5-6-46-12-21(41)28(35,36)37/h1-4,7-9,11,20-21H,5-6,10,12H2,(H,40,43)(H,44,45)/t20-,21?/m0/s1
InChIKeyPLJZHCYDCAUPPC-BGERDNNASA-N
XLogP5.03
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 166721213) is (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ncc(F)cc2C(F)(F)F)c2nccn12)C(=O)O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is PLJZHCYDCAUPPC-BGERDNNASA-N. The full InChI is InChI=1S/C28H20F9N5O4/c29-13-7-17(27(32,33)34)23(39-11-13)16-2-1-14(42-4-3-38-24(16)42)10-20(26(44)45)40-25(43)22-18(30)8-15(9-19(22)31)41-5-6-46-12-21(41)28(35,36)37/h1-4,7-9,11,20-21H,5-6,10,12H2,(H,40,43)(H,44,45)/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 661.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 166721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).