[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid

C22H20BFN4O4 — CID 165400838

IUPAC[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc3c(B(O)O)cnc1c23
InChIInChI=1S/C22H20BFN4O4/c1-22(2,3)32-21(29)28-11-15-13(17-10-25-18-8-12(24)6-7-27(17)18)4-5-14-16(23(30)31)9-26-20(28)19(14)15/h4-10,30-31H,11H2,1-3H3
InChIKeyIQEZZXXBJDKMBY-UHFFFAOYSA-N
MW434.24 g/mol
LogP2.62
Rot. Bonds2

About [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid

[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid (PubChem CID 165400838) has the molecular formula C22H20BFN4O4 and a molecular weight of 434.24 g/mol. Its IUPAC name is [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid.

Molecular Properties

Compound Name[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid
PubChem CID165400838
Molecular FormulaC22H20BFN4O4
Molecular Weight434.24 g/mol
Exact Mass434.16
IUPAC Name[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc3c(B(O)O)cnc1c23
InChIInChI=1S/C22H20BFN4O4/c1-22(2,3)32-21(29)28-11-15-13(17-10-25-18-8-12(24)6-7-27(17)18)4-5-14-16(23(30)31)9-26-20(28)19(14)15/h4-10,30-31H,11H2,1-3H3
InChIKeyIQEZZXXBJDKMBY-UHFFFAOYSA-N
XLogP2.62
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[6-[(dimethylamino)methyl]-5-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
CID 172576161
tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
CID 172576139
tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(1R)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(1S)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(1R)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(1S)-1-morpholin-4-ylethyl]-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;methane;2-methylpropane;molecular hydrogen
CID 162124932
tert-butyl 4-[[6-[(dimethylamino)methyl]-4-(oxan-4-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
CID 167458777
tert-butyl 7-chloro-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 159049271
tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 158168365
4-bromo-7-chloro-2,3-dihydroisoindol-1-one;3-bromo-6-chloro-2-methylbenzoic acid;3-bromo-2-methylbenzoic acid;tert-butyl 7-bromo-4-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-chloro-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-chloro-3-oxo-7-trimethylstannyl-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine;methyl 3-bromo-2-(bromomethyl)-6-chlorobenzoate;methyl 3-bromo-6-chloro-2-methylbenzoate;methyl 3-bromo-2-methylbenzoate
CID 162095537
tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;7-[[6-[(2,2-difluoroethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[(2,2-difluoroethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;methane;2-methylpropane
CID 159236494
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
3-[3,5-difluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-pyridinyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 169129477
tert-butyl 5-[3-(3,5-dimethoxy-4-methylphenyl)imidazo[1,2-a]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174362621

Frequently Asked Questions

What is the IUPAC name of [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid?
The IUPAC name of [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid (CID 165400838) is [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid.
What is the SMILES notation for [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid?
The canonical SMILES for [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc3c(B(O)O)cnc1c23.
What is the InChIKey of [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid?
The InChIKey is IQEZZXXBJDKMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BFN4O4/c1-22(2,3)32-21(29)28-11-15-13(17-10-25-18-8-12(24)6-7-27(17)18)4-5-14-16(23(30)31)9-26-20(28)19(14)15/h4-10,30-31H,11H2,1-3H3.
What are the key properties of [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid?
[5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid has a molecular weight of 434.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]boronic acid is sourced from PubChem (CID 165400838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).