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

C30H23F9N4O5 — CID 146583548

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12
InChIInChI=1S/C30H23F9N4O5/c1-47-22-9-14(31)8-18(29(34,35)36)24(22)17-3-2-15(43-5-4-40-26(17)43)12-21(28(45)46)41-27(44)25-19(32)10-16(11-20(25)33)42-6-7-48-13-23(42)30(37,38)39/h2-5,8-11,21,23H,6-7,12-13H2,1H3,(H,41,44)(H,45,46)/t21-,23+/m0/s1
InChIKeyWDODLJVYCQGSPH-JTHBVZDNSA-N
MW690.52 g/mol
LogP5.64
Rot. Bonds8

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

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583548) has the molecular formula C30H23F9N4O5 and a molecular weight of 690.52 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583548
Molecular FormulaC30H23F9N4O5
Molecular Weight690.52 g/mol
Exact Mass690.15
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12
InChIInChI=1S/C30H23F9N4O5/c1-47-22-9-14(31)8-18(29(34,35)36)24(22)17-3-2-15(43-5-4-40-26(17)43)12-21(28(45)46)41-27(44)25-19(32)10-16(11-20(25)33)42-6-7-48-13-23(42)30(37,38)39/h2-5,8-11,21,23H,6-7,12-13H2,1H3,(H,41,44)(H,45,46)/t21-,23+/m0/s1
InChIKeyWDODLJVYCQGSPH-JTHBVZDNSA-N
XLogP5.64
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583548) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)C(=O)O)n2ccnc12.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is WDODLJVYCQGSPH-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H23F9N4O5/c1-47-22-9-14(31)8-18(29(34,35)36)24(22)17-3-2-15(43-5-4-40-26(17)43)12-21(28(45)46)41-27(44)25-19(32)10-16(11-20(25)33)42-6-7-48-13-23(42)30(37,38)39/h2-5,8-11,21,23H,6-7,12-13H2,1H3,(H,41,44)(H,45,46)/t21-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 690.52 g/mol, XLogP of 5.64, 8 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-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).