7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole

C63H59F6N17O — CID 158781212

IUPAC7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
SMILESCc1cn2cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C(F)(F)F)c2n1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2[nH]1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C21H18F4N6.C21H21FN6.C21H20FN5O/c1-11-9-31-10-14(6-15(20(31)27-11)21(23,24)25)13-7-16(22)18-17(8-13)29-30-19(28-18)12-2-4-26-5-3-12;1-11-7-14(9-17-19(11)25-12(2)24-17)15-8-16(22)20-18(10-15)27-28-21(26-20)13-3-5-23-6-4-13;1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h6-10,12,26H,2-5H2,1H3;7-10,13,23H,3-6H2,1-2H3,(H,24,25);7-10,13,23H,3-6H2,1-2H3
InChIKeyIRCHVFNPWZRAMG-UHFFFAOYSA-N
MW1184.27 g/mol
LogP12.12
Rot. Bonds6

About 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole

7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole (PubChem CID 158781212) has the molecular formula C63H59F6N17O and a molecular weight of 1184.27 g/mol. Its IUPAC name is 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
PubChem CID158781212
Molecular FormulaC63H59F6N17O
Molecular Weight1184.27 g/mol
Exact Mass1183.50
IUPAC Name7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
SMILESCc1cn2cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C(F)(F)F)c2n1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2[nH]1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C21H18F4N6.C21H21FN6.C21H20FN5O/c1-11-9-31-10-14(6-15(20(31)27-11)21(23,24)25)13-7-16(22)18-17(8-13)29-30-19(28-18)12-2-4-26-5-3-12;1-11-7-14(9-17-19(11)25-12(2)24-17)15-8-16(22)20-18(10-15)27-28-21(26-20)13-3-5-23-6-4-13;1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h6-10,12,26H,2-5H2,1H3;7-10,13,23H,3-6H2,1-2H3,(H,24,25);7-10,13,23H,3-6H2,1-2H3
InChIKeyIRCHVFNPWZRAMG-UHFFFAOYSA-N
XLogP12.12
TPSA224.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.27
LogP ≤ 512.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole with MolForge

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Related Compounds

2-[5-[8-(2-amino-1,3-benzoxazol-6-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]-2-pyridinyl]-3-[1-[4-(2-cyanopropan-2-yl)phenyl]-8-[(4E)-5-fluoro-6-iminodeca-2,4-dien-3-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]-2-methylpropanenitrile
CID 123899169
6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
6-(5-Fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
CID 146585406
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-4-fluoro-2H-indazole;3-tert-butyl-5-fluoro-2H-indazole;3-tert-butyl-6-fluoro-2H-indazole;4-tert-butyl-5-fluoro-1-methylpyrrolo[2,3-b]pyridine;4-tert-butyl-3-fluoro-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-2H-indazole;4-tert-butyl-1-methylbenzimidazole;3-tert-butyl-2-methylindazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;5-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-1H-pyrrolo[2,3-b]pyridine;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;4-tert-butyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;2-methyl-6-propan-2-yl-1,3-benzoxazole
CID 158251202
1,5-di(propan-2-yl)benzotriazole;2-fluoro-4-propan-2-ylpyridine;3-fluoro-4-propan-2-ylpyridine;2-methoxy-3-propan-2-ylpyridine;2-methoxy-4-propan-2-ylpyridine;3-methoxy-4-propan-2-ylpyridine;3-methoxy-5-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-ylpyrimidine;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-2H-triazole;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 158433120
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2,6-dimethylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159543739
1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;5,5-dimethylhex-2-ynylbenzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;2-(5,5-dimethylhex-2-ynyl)pyrimidine;4-(5,5-dimethylhex-2-ynyl)pyrimidine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(5,5-dimethylhex-2-ynyl)-1,2-thiazole
CID 160870661
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine
CID 161275556
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine
CID 161716952
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;2-methoxy-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine
CID 161743720
2,3-dimethyl-6-propan-2-ylpyridine;2,3-dimethyl-6-propan-2-ylquinoxaline;6-fluoro-7-propan-2-ylquinoxaline;2-methoxy-5-propan-2-ylpyridine;3-methylidene-7-propan-2-yl-2,4-dihydro-1H-naphthalene;2-methyl-6-propan-2-yl-3,4-dihydrophthalazin-1-one;3-methyl-6-propan-2-ylimidazo[1,2-b]pyridazine;tris(5-methyl-2-propan-2-ylpyridine);2-methyl-6-propan-2-ylquinazoline;2-methyl-7-propan-2-yl-3H-quinazolin-4-one;2-methyl-7-propan-2-ylquinoxaline;5-propan-2-ylpyridine-2-carbonitrile;5-(5-propan-2-yl-2-pyridinyl)-1,3-oxazole;6-propan-2-ylpyrido[2,3-b]pyrazine;7-propan-2-ylpyrido[2,3-b]pyrazine;6-propan-2-ylquinazoline;7-propan-2-yl-3H-quinazolin-4-one;2-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 167600102

Frequently Asked Questions

What is the IUPAC name of 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The IUPAC name of 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole (CID 158781212) is 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The canonical SMILES for 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole is Cc1cn2cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc(C(F)(F)F)c2n1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2[nH]1.Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1.
What is the InChIKey of 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The InChIKey is IRCHVFNPWZRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6.C21H21FN6.C21H20FN5O/c1-11-9-31-10-14(6-15(20(31)27-11)21(23,24)25)13-7-16(22)18-17(8-13)29-30-19(28-18)12-2-4-26-5-3-12;1-11-7-14(9-17-19(11)25-12(2)24-17)15-8-16(22)20-18(10-15)27-28-21(26-20)13-3-5-23-6-4-13;1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h6-10,12,26H,2-5H2,1H3;7-10,13,23H,3-6H2,1-2H3,(H,24,25);7-10,13,23H,3-6H2,1-2H3.
What are the key properties of 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole has a molecular weight of 1184.27 g/mol, XLogP of 12.12, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 158781212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).