acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine

C87H92B2BrClF10N10O16Pd — CID 159057372

IUPACacetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)c1ccc(-c2cccc(F)c2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.NCc1ccc(Cl)nc1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.OB(O)c1cccc(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd]
InChIInChI=1S/C16H16FNO2.C12H10F3N3.2C12H8FNO2.C10H12BrNO2.C6H5BF3NO2.C6H6BFO2.C6H7ClN2.2C2H4O2.3CH4.Pd/c1-16(2,3)20-15(19)14-8-7-12(10-18-14)11-5-4-6-13(17)9-11;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;2*13-10-3-1-2-8(6-10)9-4-5-11(12(15)16)14-7-9;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;8-6(9,10)5-3-4(7(12)13)1-2-11-5;8-6-3-1-2-5(4-6)7(9)10;7-6-2-1-5(3-8)4-9-6;2*1-2(3)4;;;;/h4-10H,1-3H3;1-5,7H,6,16H2;2*1-7H,(H,15,16);4-6H,1-3H3;1-3,12-13H;1-4,9-10H;1-2,4H,3,8H2;2*1H3,(H,3,4);3*1H4;
InChIKeyYHWKORKESITKBI-UHFFFAOYSA-N
MW1967.13 g/mol
LogP17.00
Rot. Bonds12

About acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine

acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine (PubChem CID 159057372) has the molecular formula C87H92B2BrClF10N10O16Pd and a molecular weight of 1967.13 g/mol. Its IUPAC name is acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Nameacetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
PubChem CID159057372
Molecular FormulaC87H92B2BrClF10N10O16Pd
Molecular Weight1967.13 g/mol
Exact Mass1964.46
IUPAC Nameacetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
SMILESC.C.C.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)c1ccc(-c2cccc(F)c2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.NCc1ccc(Cl)nc1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.OB(O)c1cccc(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd]
InChIInChI=1S/C16H16FNO2.C12H10F3N3.2C12H8FNO2.C10H12BrNO2.C6H5BF3NO2.C6H6BFO2.C6H7ClN2.2C2H4O2.3CH4.Pd/c1-16(2,3)20-15(19)14-8-7-12(10-18-14)11-5-4-6-13(17)9-11;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;2*13-10-3-1-2-8(6-10)9-4-5-11(12(15)16)14-7-9;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;8-6(9,10)5-3-4(7(12)13)1-2-11-5;8-6-3-1-2-5(4-6)7(9)10;7-6-2-1-5(3-8)4-9-6;2*1-2(3)4;;;;/h4-10H,1-3H3;1-5,7H,6,16H2;2*1-7H,(H,15,16);4-6H,1-3H3;1-3,12-13H;1-4,9-10H;1-2,4H,3,8H2;2*1H3,(H,3,4);3*1H4;
InChIKeyYHWKORKESITKBI-UHFFFAOYSA-N
XLogP17.00
TPSA437.88 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001967.13
LogP ≤ 517.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
CID 157134852
4-(5-Bromo-3-pyridinyl)-3-chlorobenzoic acid;[4-(5-bromo-3-pyridinyl)-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-chloro-2-(4,4-difluorocyclohexen-1-yl)pyridine;[3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;[3-chloro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;3,5-dibromopyridine;methyl 4-(5-bromo-3-pyridinyl)-3-chlorobenzoate;piperidin-4-ol
CID 157797949
Magnesium;carbanide;1-[3-(6-chloro-3-pyridinyl)oxetan-3-yl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[3-[6-[4-(2-hydroxypropan-2-yl)-6-methyl-3-pyridinyl]-3-pyridinyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[5-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]-2-pyridinyl]-2-methylpyridine-4-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide
CID 159323886
1-(6-Chloro-5-propan-2-yl-2-pyridinyl)propan-1-one;1-[6-(difluoromethyl)-5-propan-2-yl-2-pyridinyl]propan-1-one;1-(6-ethyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(6-fluoro-5-propan-2-yl-2-pyridinyl)propan-1-one;methyl 5-propan-2-ylpyridine-2-carboxylate;1-(6-methyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(5-propan-2-yl-2-pyridinyl)butan-1-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;1-(5-propan-2-yl-2-pyridinyl)propan-1-one;1-[5-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 168420266
2-(5-Bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162026645
1-(2-Bromo-5-methyl-4-pyridinyl)-3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;tris(3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[3-fluoro-2-(2-hydroxypropan-2-yl)-4-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one);methyl 4-[4-[3-chloro-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-3-fluoropyridine-2-carboxylate;methyl 4-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 168407704
1-(2-Bromo-5-methyl-4-pyridinyl)-3-chloro-4-[dideuterio-(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one;tris(3-chloro-4-[dideuterio-(3,5-difluoro-2-pyridinyl)methoxy]-1-[2-[3-fluoro-2-(2-hydroxypropan-2-yl)-4-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one);methyl 4-[4-[3-chloro-4-[dideuterio-(3,5-difluoro-2-pyridinyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-3-fluoropyridine-2-carboxylate;methyl 4-chloro-3-fluoropyridine-2-carboxylate;methyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 168407705

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine?
The IUPAC name of acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine (CID 159057372) is acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine.
What is the SMILES notation for acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine?
The canonical SMILES for acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine is C.C.C.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)c1ccc(-c2cccc(F)c2)cn1.CC(C)(C)OC(=O)c1ccc(Br)cn1.NCc1ccc(-c2ccnc(C(F)(F)F)c2)nc1.NCc1ccc(Cl)nc1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.O=C(O)c1ccc(-c2cccc(F)c2)cn1.OB(O)c1cccc(F)c1.OB(O)c1ccnc(C(F)(F)F)c1.[Pd].
What is the InChIKey of acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine?
The InChIKey is YHWKORKESITKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2.C12H10F3N3.2C12H8FNO2.C10H12BrNO2.C6H5BF3NO2.C6H6BFO2.C6H7ClN2.2C2H4O2.3CH4.Pd/c1-16(2,3)20-15(19)14-8-7-12(10-18-14)11-5-4-6-13(17)9-11;13-12(14,15)11-5-9(3-4-17-11)10-2-1-8(6-16)7-18-10;2*13-10-3-1-2-8(6-10)9-4-5-11(12(15)16)14-7-9;1-10(2,3)14-9(13)8-5-4-7(11)6-12-8;8-6(9,10)5-3-4(7(12)13)1-2-11-5;8-6-3-1-2-5(4-6)7(9)10;7-6-2-1-5(3-8)4-9-6;2*1-2(3)4;;;;/h4-10H,1-3H3;1-5,7H,6,16H2;2*1-7H,(H,15,16);4-6H,1-3H3;1-3,12-13H;1-4,9-10H;1-2,4H,3,8H2;2*1H3,(H,3,4);3*1H4;.
What are the key properties of acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine?
acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine has a molecular weight of 1967.13 g/mol, XLogP of 17.00, 12 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-(3-fluorophenyl)pyridine-2-carboxylate;(6-chloro-3-pyridinyl)methanamine;(3-fluorophenyl)boronic acid;bis(5-(3-fluorophenyl)pyridine-2-carboxylic acid);methane;palladium;[2-(trifluoromethyl)-4-pyridinyl]boronic acid;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine is sourced from PubChem (CID 159057372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).