methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide

C27H32BBrF3N4O4- — CID 161363631

IUPACmethyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide
SMILESC=C(C)[B-](F)(F)F.C=C(C)c1nc(C(=O)OC)c2ccccn12.CCC.COC(=O)c1nc(Br)n2ccccc12
InChIInChI=1S/C12H12N2O2.C9H7BrN2O2.C3H5BF3.C3H8/c1-8(2)11-13-10(12(15)16-3)9-6-4-5-7-14(9)11;1-14-8(13)7-6-4-2-3-5-12(6)9(10)11-7;1-3(2)4(5,6)7;1-3-2/h4-7H,1H2,2-3H3;2-5H,1H3;1H2,2H3;3H2,1-2H3/q;;-1;
InChIKeyVPNGEVVUVYEUMD-UHFFFAOYSA-N
MW624.29 g/mol
LogP7.40
Rot. Bonds4

About methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide

methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide (PubChem CID 161363631) has the molecular formula C27H32BBrF3N4O4- and a molecular weight of 624.29 g/mol. Its IUPAC name is methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide.

Molecular Properties

Compound Namemethyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide
PubChem CID161363631
Molecular FormulaC27H32BBrF3N4O4-
Molecular Weight624.29 g/mol
Exact Mass623.17
IUPAC Namemethyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide
SMILESC=C(C)[B-](F)(F)F.C=C(C)c1nc(C(=O)OC)c2ccccn12.CCC.COC(=O)c1nc(Br)n2ccccc12
InChIInChI=1S/C12H12N2O2.C9H7BrN2O2.C3H5BF3.C3H8/c1-8(2)11-13-10(12(15)16-3)9-6-4-5-7-14(9)11;1-14-8(13)7-6-4-2-3-5-12(6)9(10)11-7;1-3(2)4(5,6)7;1-3-2/h4-7H,1H2,2-3H3;2-5H,1H3;1H2,2H3;3H2,1-2H3/q;;-1;
InChIKeyVPNGEVVUVYEUMD-UHFFFAOYSA-N
XLogP7.40
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.29
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide 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

3-O-ethyl 1-O-methyl imidazo[1,5-a]pyridine-1,3-dicarboxylate
CID 116984154
2-(1-methoxycarbonylimidazo[1,5-a]pyridin-3-yl)acetic acid
CID 117253360
methyl 4-[[3-(2-methoxyethylcarbamoyl)imidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 109069080
methyl 4-[[3-(diethylcarbamoyl)imidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 109071028
methyl 4-[[1-(prop-2-enylcarbamoyl)imidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate
CID 109066929
3-N-(4-ethylphenyl)-1-N-(2-methoxyethyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109068925
methyl 3-(1-hydroxybutan-2-yl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984145
3-N-(4-methoxyphenyl)-1-N-propylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109065963
methyl 3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 117252766
3-N-(4-ethylphenyl)-1-N-propan-2-ylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109066252
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984118
methyl 3-(3-amino-3-methylbutyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984091

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide?
The IUPAC name of methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide (CID 161363631) is methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide.
What is the SMILES notation for methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide?
The canonical SMILES for methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide is C=C(C)[B-](F)(F)F.C=C(C)c1nc(C(=O)OC)c2ccccn12.CCC.COC(=O)c1nc(Br)n2ccccc12.
What is the InChIKey of methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide?
The InChIKey is VPNGEVVUVYEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C9H7BrN2O2.C3H5BF3.C3H8/c1-8(2)11-13-10(12(15)16-3)9-6-4-5-7-14(9)11;1-14-8(13)7-6-4-2-3-5-12(6)9(10)11-7;1-3(2)4(5,6)7;1-3-2/h4-7H,1H2,2-3H3;2-5H,1H3;1H2,2H3;3H2,1-2H3/q;;-1;.
What are the key properties of methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide?
methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide has a molecular weight of 624.29 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromoimidazo[1,5-a]pyridine-1-carboxylate;methyl 3-prop-1-en-2-ylimidazo[1,5-a]pyridine-1-carboxylate;propane;trifluoro(prop-1-en-2-yl)boranuide is sourced from PubChem (CID 161363631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).