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

C22H18BrF5N4O4 — CID 146583587

IUPAC(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Br)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C22H18BrF5N4O4/c23-13-2-1-11(32-4-3-29-19(13)32)9-16(21(34)35)30-20(33)18-14(24)7-12(8-15(18)25)31-5-6-36-10-17(31)22(26,27)28/h1-4,7-8,16-17H,5-6,9-10H2,(H,30,33)(H,34,35)/t16-,17+/m0/s1
InChIKeyPSUVXWGGVKEASH-DLBZAZTESA-N
MW577.30 g/mol
LogP3.57
Rot. Bonds6

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

(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146583587) has the molecular formula C22H18BrF5N4O4 and a molecular weight of 577.30 g/mol. Its IUPAC name is (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146583587
Molecular FormulaC22H18BrF5N4O4
Molecular Weight577.30 g/mol
Exact Mass576.04
IUPAC Name(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Br)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C22H18BrF5N4O4/c23-13-2-1-11(32-4-3-29-19(13)32)9-16(21(34)35)30-20(33)18-14(24)7-12(8-15(18)25)31-5-6-36-10-17(31)22(26,27)28/h1-4,7-8,16-17H,5-6,9-10H2,(H,30,33)(H,34,35)/t16-,17+/m0/s1
InChIKeyPSUVXWGGVKEASH-DLBZAZTESA-N
XLogP3.57
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146583587) is (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(Br)c2nccn12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is PSUVXWGGVKEASH-DLBZAZTESA-N. The full InChI is InChI=1S/C22H18BrF5N4O4/c23-13-2-1-11(32-4-3-29-19(13)32)9-16(21(34)35)30-20(33)18-14(24)7-12(8-15(18)25)31-5-6-36-10-17(31)22(26,27)28/h1-4,7-8,16-17H,5-6,9-10H2,(H,30,33)(H,34,35)/t16-,17+/m0/s1.
What are the key properties of (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 577.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146583587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).