azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate

C74H80BrF4N17O4 — CID 161045029

IUPACazane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate
SMILESC.C.C.C.COC(=O)c1ccc(CN(c2ccc(F)cn2)c2nc3ccccc3n2C)cc1.Cn1c(N(Cc2ccc(C(=O)CO)cc2)c2ccc(F)cn2)nc2ccccc21.Cn1c(N)nc2ccccc21.Cn1c(Nc2ccc(F)cn2)nc2ccccc21.Fc1ccc(Br)nc1.N
InChIInChI=1S/2C22H19FN4O2.C13H11FN4.C8H9N3.C5H3BrFN.4CH4.H3N/c1-26-19-6-4-3-5-18(19)25-22(26)27(20-12-11-17(23)13-24-20)14-15-7-9-16(10-8-15)21(28)29-2;1-26-19-5-3-2-4-18(19)25-22(26)27(21-11-10-17(23)12-24-21)13-15-6-8-16(9-7-15)20(29)14-28;1-18-11-5-3-2-4-10(11)16-13(18)17-12-7-6-9(14)8-15-12;1-11-7-5-3-2-4-6(7)10-8(11)9;6-5-2-1-4(7)3-8-5;;;;;/h3-13H,14H2,1-2H3;2-12,28H,13-14H2,1H3;2-8H,1H3,(H,15,16,17);2-5H,1H3,(H2,9,10);1-3H;4*1H4;1H3
InChIKeyKGIYCBDQIFWCEP-UHFFFAOYSA-N
MW1427.46 g/mol
LogP16.55
Rot. Bonds13

About azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate

azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate (PubChem CID 161045029) has the molecular formula C74H80BrF4N17O4 and a molecular weight of 1427.46 g/mol. Its IUPAC name is azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Nameazane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate
PubChem CID161045029
Molecular FormulaC74H80BrF4N17O4
Molecular Weight1427.46 g/mol
Exact Mass1425.57
IUPAC Nameazane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate
SMILESC.C.C.C.COC(=O)c1ccc(CN(c2ccc(F)cn2)c2nc3ccccc3n2C)cc1.Cn1c(N(Cc2ccc(C(=O)CO)cc2)c2ccc(F)cn2)nc2ccccc21.Cn1c(N)nc2ccccc21.Cn1c(Nc2ccc(F)cn2)nc2ccccc21.Fc1ccc(Br)nc1.N
InChIInChI=1S/2C22H19FN4O2.C13H11FN4.C8H9N3.C5H3BrFN.4CH4.H3N/c1-26-19-6-4-3-5-18(19)25-22(26)27(20-12-11-17(23)13-24-20)14-15-7-9-16(10-8-15)21(28)29-2;1-26-19-5-3-2-4-18(19)25-22(26)27(21-11-10-17(23)12-24-21)13-15-6-8-16(9-7-15)20(29)14-28;1-18-11-5-3-2-4-10(11)16-13(18)17-12-7-6-9(14)8-15-12;1-11-7-5-3-2-4-6(7)10-8(11)9;6-5-2-1-4(7)3-8-5;;;;;/h3-13H,14H2,1-2H3;2-12,28H,13-14H2,1H3;2-8H,1H3,(H,15,16,17);2-5H,1H3,(H2,9,10);1-3H;4*1H4;1H3
InChIKeyKGIYCBDQIFWCEP-UHFFFAOYSA-N
XLogP16.55
TPSA265.97 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.46
LogP ≤ 516.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

bis(4-(bromomethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);4-(bromomethyl)-3-(trifluoromethyl)benzoic acid;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]-4-propyl-3-(trifluoromethyl)benzamide
CID 158473457
8-bromo-3-(2,3-difluorophenyl)imidazo[1,5-a]pyridine;(3-bromo-2-pyridinyl)methanamine;N-[(3-bromo-2-pyridinyl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;bis(5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide);N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 158748485
8-bromo-3-(2,3-difluorophenyl)imidazo[1,5-a]pyridine;(3-bromo-2-pyridinyl)methanamine;N-[(3-bromo-2-pyridinyl)methyl]-2,3-difluorobenzamide;2,3-difluorobenzoic acid;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 159583300
4-[6-Bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160891889
1-[4-[6-Bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one;methyl 2-methyl-4-[3-(3-methyl-4-propanoylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 161532706
(1-Bromoimidazo[1,5-a]pyridin-3-yl)-(2-methylphenyl)methanone;imidazo[1,5-a]pyridine;imidazo[1,5-a]pyrimidin-6-yl-(2-methylphenyl)methanone;4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoic acid;methyl 4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoate
CID 157107320
azane;2-bromo-5-fluoropyridine;N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate
CID 158075992
azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate
CID 158188749
(8-Bromoimidazo[1,5-a]pyrimidin-6-yl)-(2-methylphenyl)methanone;imidazo[1,5-a]pyridine;imidazo[1,5-a]pyrimidin-6-yl-(2-methylphenyl)methanone;4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoic acid;methyl 4-[3-(2-methylbenzoyl)imidazo[1,5-a]pyridin-1-yl]benzoate
CID 158349515
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 158421067
6-Bromoimidazo[1,5-a]pyridine-5-carboxylic acid;4-[3-(6-bromoimidazo[1,5-a]pyridin-5-yl)-2-oxopropyl]benzonitrile;4-[3-[6-(4-fluorophenyl)imidazo[1,5-a]pyridin-5-yl]-2-oxopropyl]benzonitrile;methyl 6-bromoimidazo[1,5-a]pyridine-5-carboxylate
CID 159026670
4-[8-amino-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 159138732

Frequently Asked Questions

What is the IUPAC name of azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate?
The IUPAC name of azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate (CID 161045029) is azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate is C.C.C.C.COC(=O)c1ccc(CN(c2ccc(F)cn2)c2nc3ccccc3n2C)cc1.Cn1c(N(Cc2ccc(C(=O)CO)cc2)c2ccc(F)cn2)nc2ccccc21.Cn1c(N)nc2ccccc21.Cn1c(Nc2ccc(F)cn2)nc2ccccc21.Fc1ccc(Br)nc1.N.
What is the InChIKey of azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate?
The InChIKey is KGIYCBDQIFWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19FN4O2.C13H11FN4.C8H9N3.C5H3BrFN.4CH4.H3N/c1-26-19-6-4-3-5-18(19)25-22(26)27(20-12-11-17(23)13-24-20)14-15-7-9-16(10-8-15)21(28)29-2;1-26-19-5-3-2-4-18(19)25-22(26)27(21-11-10-17(23)12-24-21)13-15-6-8-16(9-7-15)20(29)14-28;1-18-11-5-3-2-4-10(11)16-13(18)17-12-7-6-9(14)8-15-12;1-11-7-5-3-2-4-6(7)10-8(11)9;6-5-2-1-4(7)3-8-5;;;;;/h3-13H,14H2,1-2H3;2-12,28H,13-14H2,1H3;2-8H,1H3,(H,15,16,17);2-5H,1H3,(H2,9,10);1-3H;4*1H4;1H3.
What are the key properties of azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate?
azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate has a molecular weight of 1427.46 g/mol, XLogP of 16.55, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 161045029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).