5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C40H39BBr2F6N6O4 — CID 161421992

IUPAC5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(N)cc1Br.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C20H22BF3N2O3.C14H10BrF3N2O.C6H7BrN2/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-8-12(15)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18;1-4-6(7)2-5(8)3-9-4/h6-11H,1-5H3,(H,26,27);2-7H,1H3,(H,20,21);2-3H,8H2,1H3
InChIKeyVWVVWXXMSIGBIO-UHFFFAOYSA-N
MW952.40 g/mol
LogP10.12
Rot. Bonds5

About 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 161421992) has the molecular formula C40H39BBr2F6N6O4 and a molecular weight of 952.40 g/mol. Its IUPAC name is 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID161421992
Molecular FormulaC40H39BBr2F6N6O4
Molecular Weight952.40 g/mol
Exact Mass950.14
IUPAC Name5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(N)cc1Br.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C20H22BF3N2O3.C14H10BrF3N2O.C6H7BrN2/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-8-12(15)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18;1-4-6(7)2-5(8)3-9-4/h6-11H,1-5H3,(H,26,27);2-7H,1H3,(H,20,21);2-3H,8H2,1H3
InChIKeyVWVVWXXMSIGBIO-UHFFFAOYSA-N
XLogP10.12
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.40
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide 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

7-bromo-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
CID 53465249
N-(6-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)-3-(trifluoromethyl)benzamide
CID 90408605
N-[5-(5-isocyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 153425490
5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-(6-chloro-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157500200
4-bromo-2-fluoropyridine;N-[5-(2-fluoro-4-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 158329095
N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-3-(trifluoromethyl)benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 159460452
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate
CID 162155880
3-bromo-5-fluoropyridine;3-[1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170173269
1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
CID 141693270
5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;[5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-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 158872059
5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
CID 159224672
2-bromo-4-iodo-1-methylbenzene;3-[2-(3-bromo-4-methylphenyl)ethynyl]pyridine;2,6-difluoro-N-[4-[2-methyl-5-(2-pyridin-3-ylethynyl)phenyl]phenyl]benzamide;2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;3-ethynylpyridine
CID 159373981

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 161421992) is 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(N)cc1Br.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VWVVWXXMSIGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3N2O3.C14H10BrF3N2O.C6H7BrN2/c1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;1-8-12(15)6-11(7-19-8)20-13(21)9-3-2-4-10(5-9)14(16,17)18;1-4-6(7)2-5(8)3-9-4/h6-11H,1-5H3,(H,26,27);2-7H,1H3,(H,20,21);2-3H,8H2,1H3.
What are the key properties of 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 952.40 g/mol, XLogP of 10.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methylpyridin-3-amine;N-(5-bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 161421992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).