(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate

C49H34BBrCl2F4N8O8 — CID 165076544

IUPAC(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c2nccn12)NC(=O)c1c(F)cccc1F.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(Cl)c1.[C-]#[N+]c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C24H15ClF2N4O3.C18H14BrF2N3O3.C7H5BClNO2/c1-28-13-5-7-15(17(25)11-13)16-8-6-14(31-10-9-29-22(16)31)12-20(24(33)34)30-23(32)21-18(26)3-2-4-19(21)27;1-27-18(26)14(23-17(25)15-12(20)3-2-4-13(15)21)9-10-5-6-11(19)16-22-7-8-24(10)16;1-10-5-2-3-6(8(11)12)7(9)4-5/h2-11,20H,12H2,(H,30,32)(H,33,34);2-8,14H,9H2,1H3,(H,23,25);2-4,11-12H/t20-;14-;/m00./s1
InChIKeyUKCMTFCRYUZLTH-KKPMGPPOSA-N
MW1100.47 g/mol
LogP8.37
Rot. Bonds12

About (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate

(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate (PubChem CID 165076544) has the molecular formula C49H34BBrCl2F4N8O8 and a molecular weight of 1100.47 g/mol. Its IUPAC name is (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate
PubChem CID165076544
Molecular FormulaC49H34BBrCl2F4N8O8
Molecular Weight1100.47 g/mol
Exact Mass1098.11
IUPAC Name(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c2nccn12)NC(=O)c1c(F)cccc1F.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(Cl)c1.[C-]#[N+]c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C24H15ClF2N4O3.C18H14BrF2N3O3.C7H5BClNO2/c1-28-13-5-7-15(17(25)11-13)16-8-6-14(31-10-9-29-22(16)31)12-20(24(33)34)30-23(32)21-18(26)3-2-4-19(21)27;1-27-18(26)14(23-17(25)15-12(20)3-2-4-13(15)21)9-10-5-6-11(19)16-22-7-8-24(10)16;1-10-5-2-3-6(8(11)12)7(9)4-5/h2-11,20H,12H2,(H,30,32)(H,33,34);2-8,14H,9H2,1H3,(H,23,25);2-4,11-12H/t20-;14-;/m00./s1
InChIKeyUKCMTFCRYUZLTH-KKPMGPPOSA-N
XLogP8.37
TPSA205.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.47
LogP ≤ 58.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583576
methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate
CID 153494012
(2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 166721223
methyl (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 146632296
(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine
CID 157350873
sodium;1-bromo-4-isocyano-2-(trifluoromethyl)benzene;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[4-isocyano-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-[4-isocyano-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;5-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine;methane;methyl (2S)-2-amino-3-[8-[4-isocyano-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[4-isocyano-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoate;oxolane;hydroxide;hydrochloride
CID 159028147
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2H-pyrazin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 146632671
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 158704648
methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 160653032
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583693
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583751
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(4,6-dimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 158042172

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate?
The IUPAC name of (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate (CID 165076544) is (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate?
The canonical SMILES for (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Br)c2nccn12)NC(=O)c1c(F)cccc1F.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)n3ccnc23)c(Cl)c1.[C-]#[N+]c1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate?
The InChIKey is UKCMTFCRYUZLTH-KKPMGPPOSA-N. The full InChI is InChI=1S/C24H15ClF2N4O3.C18H14BrF2N3O3.C7H5BClNO2/c1-28-13-5-7-15(17(25)11-13)16-8-6-14(31-10-9-29-22(16)31)12-20(24(33)34)30-23(32)21-18(26)3-2-4-19(21)27;1-27-18(26)14(23-17(25)15-12(20)3-2-4-13(15)21)9-10-5-6-11(19)16-22-7-8-24(10)16;1-10-5-2-3-6(8(11)12)7(9)4-5/h2-11,20H,12H2,(H,30,32)(H,33,34);2-8,14H,9H2,1H3,(H,23,25);2-4,11-12H/t20-;14-;/m00./s1.
What are the key properties of (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate?
(2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate has a molecular weight of 1100.47 g/mol, XLogP of 8.37, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-isocyanophenyl)boronic acid;(2S)-3-[8-(2-chloro-4-isocyanophenyl)imidazo[1,2-a]pyridin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid;methyl (2S)-3-(8-bromoimidazo[1,2-a]pyridin-5-yl)-2-[(2,6-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 165076544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).