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

C42H38F5N11O — CID 160740522

IUPAC5-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)cc2o1
InChIInChI=1S/C21H18F4N6.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(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
InChIKeyRVNCGDJKPZRLQQ-UHFFFAOYSA-N
MW807.83 g/mol
LogP8.33
Rot. Bonds4

About 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

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 160740522) has the molecular formula C42H38F5N11O and a molecular weight of 807.83 g/mol. Its IUPAC name is 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 Name5-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 CID160740522
Molecular FormulaC42H38F5N11O
Molecular Weight807.83 g/mol
Exact Mass807.32
IUPAC Name5-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)cc2o1
InChIInChI=1S/C21H18F4N6.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(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
InChIKeyRVNCGDJKPZRLQQ-UHFFFAOYSA-N
XLogP8.33
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.83
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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

N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine
CID 71699876
2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[3-[4-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 59439666
N-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine
CID 78153597
(E)-2-(2-(1-(3-((7-Fluoroquinolin-6-yl)methyl)imidazo[1,2-b]pyridazin-6-yl)ethylidene)-hydrazinyl)benzo[d]oxazole
CID 86666051
1,3-Benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene
CID 91808137
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-Fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole
CID 146585465
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
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

Frequently Asked Questions

What is the IUPAC name of 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 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 160740522) is 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 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 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)cc2o1.
What is the InChIKey of 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 RVNCGDJKPZRLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6.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(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.
What are the key properties of 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?
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 807.83 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 160740522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).