N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C53H59BBrF2N5O4S — CID 159485599

IUPACN-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CCCNC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(CS(=O)(=O)CC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C23H21FN2O2S.C15H16BrFN2.C14H18BNO2.CH4/c1-4-29(27,28)15-22(17-5-8-21(24)9-6-17)20-12-19(13-26-14-20)18-7-10-23(25-3)16(2)11-18;1-2-7-19-15(11-3-5-14(17)6-4-11)12-8-13(16)10-18-9-12;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;/h5-14,22H,4,15H2,1-2H3;3-6,8-10,15,19H,2,7H2,1H3;7-9H,1-5H3;1H4
InChIKeyLXNQDXOFGSZTLX-UHFFFAOYSA-N
MW990.86 g/mol
LogP12.87
Rot. Bonds12

About N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 159485599) has the molecular formula C53H59BBrF2N5O4S and a molecular weight of 990.86 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID159485599
Molecular FormulaC53H59BBrF2N5O4S
Molecular Weight990.86 g/mol
Exact Mass989.35
IUPAC NameN-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.CCCNC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(CS(=O)(=O)CC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C23H21FN2O2S.C15H16BrFN2.C14H18BNO2.CH4/c1-4-29(27,28)15-22(17-5-8-21(24)9-6-17)20-12-19(13-26-14-20)18-7-10-23(25-3)16(2)11-18;1-2-7-19-15(11-3-5-14(17)6-4-11)12-8-13(16)10-18-9-12;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;/h5-14,22H,4,15H2,1-2H3;3-6,8-10,15,19H,2,7H2,1H3;7-9H,1-5H3;1H4
InChIKeyLXNQDXOFGSZTLX-UHFFFAOYSA-N
XLogP12.87
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.86
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane 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

1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 157079403
1-(5-Bromo-3-pyridinyl)-2,2,2-trifluoroethanamine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]ethanamine
CID 159251434
N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-ethylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157829920
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158097251
N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]ethanesulfonamide;N-[cyclopropyl-[5-(6-isocyanonaphthalen-2-yl)-3-pyridinyl]methyl]ethanesulfonamide;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158742995
N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159863817
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160946007
3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161225349
2-bromo-3-fluoropyridine;4-(cyclohexylamino)-3-(3-fluoro-2-pyridinyl)-N-methylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161564203

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 159485599) is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.CCCNC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(CS(=O)(=O)CC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is LXNQDXOFGSZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S.C15H16BrFN2.C14H18BNO2.CH4/c1-4-29(27,28)15-22(17-5-8-21(24)9-6-17)20-12-19(13-26-14-20)18-7-10-23(25-3)16(2)11-18;1-2-7-19-15(11-3-5-14(17)6-4-11)12-8-13(16)10-18-9-12;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;/h5-14,22H,4,15H2,1-2H3;3-6,8-10,15,19H,2,7H2,1H3;7-9H,1-5H3;1H4.
What are the key properties of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 990.86 g/mol, XLogP of 12.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 159485599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).