4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C127H142B3Br5F8N22O18 — CID 164997026

IUPAC4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESBrc1cnn(C2CCCCO2)c1.CB1OB(C)OB(C)O1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.CNC(=O)c1ccc(N)cc1.CNC(=O)c1ccc(NC(=O)c2cc(Br)ncc2F)cc1.O=C(O)c1cc(Br)ncc1F.O=CC1CCC1.OC(c1cnn(C2CCCCO2)c1)C1CCC1.c1n[nH]cc1CC1CCC1
InChIInChI=1S/2C31H29BrF3N5O3.C14H11BrFN3O2.C13H20N2O2.C8H11BrN2O.C8H10N2O.C8H12N2.C6H3BrFNO2.C5H8O.C3H9B3O3/c2*1-17-12-23-26(16-38(17)29(42)20-8-11-25(32)24(14-20)31(33,34)35)40-28(21(15-37-40)13-18-4-3-5-18)39(30(23)43)22-9-6-19(7-10-22)27(41)36-2;1-17-13(20)8-2-4-9(5-3-8)19-14(21)10-6-12(15)18-7-11(10)16;16-13(10-4-3-5-10)11-8-14-15(9-11)12-6-1-2-7-17-12;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-10-8(11)6-2-4-7(9)5-3-6;1-2-7(3-1)4-8-5-9-10-6-8;7-5-1-3(6(10)11)4(8)2-9-5;6-4-5-2-1-3-5;1-4-7-5(2)9-6(3)8-4/h2*6-11,14-15,17-18H,3-5,12-13,16H2,1-2H3,(H,36,41);2-7H,1H3,(H,17,20)(H,19,21);8-10,12-13,16H,1-7H2;5-6,8H,1-4H2;2-5H,9H2,1H3,(H,10,11);5-7H,1-4H2,(H,9,10);1-2H,(H,10,11);4-5H,1-3H2;1-3H3/t2*17-;;;;;;;;/m10......../s1
InChIKeyHRSLKLVYMZUMJH-FOZYRPIKSA-N
MW2848.61 g/mol
LogP23.92
Rot. Bonds22

About 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 164997026) has the molecular formula C127H142B3Br5F8N22O18 and a molecular weight of 2848.61 g/mol. Its IUPAC name is 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID164997026
Molecular FormulaC127H142B3Br5F8N22O18
Molecular Weight2848.61 g/mol
Exact Mass2842.69
IUPAC Name4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESBrc1cnn(C2CCCCO2)c1.CB1OB(C)OB(C)O1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.CNC(=O)c1ccc(N)cc1.CNC(=O)c1ccc(NC(=O)c2cc(Br)ncc2F)cc1.O=C(O)c1cc(Br)ncc1F.O=CC1CCC1.OC(c1cnn(C2CCCCO2)c1)C1CCC1.c1n[nH]cc1CC1CCC1
InChIInChI=1S/2C31H29BrF3N5O3.C14H11BrFN3O2.C13H20N2O2.C8H11BrN2O.C8H10N2O.C8H12N2.C6H3BrFNO2.C5H8O.C3H9B3O3/c2*1-17-12-23-26(16-38(17)29(42)20-8-11-25(32)24(14-20)31(33,34)35)40-28(21(15-37-40)13-18-4-3-5-18)39(30(23)43)22-9-6-19(7-10-22)27(41)36-2;1-17-13(20)8-2-4-9(5-3-8)19-14(21)10-6-12(15)18-7-11(10)16;16-13(10-4-3-5-10)11-8-14-15(9-11)12-6-1-2-7-17-12;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-10-8(11)6-2-4-7(9)5-3-6;1-2-7(3-1)4-8-5-9-10-6-8;7-5-1-3(6(10)11)4(8)2-9-5;6-4-5-2-1-3-5;1-4-7-5(2)9-6(3)8-4/h2*6-11,14-15,17-18H,3-5,12-13,16H2,1-2H3,(H,36,41);2-7H,1H3,(H,17,20)(H,19,21);8-10,12-13,16H,1-7H2;5-6,8H,1-4H2;2-5H,9H2,1H3,(H,10,11);5-7H,1-4H2,(H,9,10);1-2H,(H,10,11);4-5H,1-3H2;1-3H3/t2*17-;;;;;;;;/m10......../s1
InChIKeyHRSLKLVYMZUMJH-FOZYRPIKSA-N
XLogP23.92
TPSA501.59 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002848.61
LogP ≤ 523.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Related Compounds

4-bromo-3-(trifluoromethyl)benzoic acid;4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;tert-butyl 5-(cyclobutylmethyl)-11-methyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;4-[5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-N-methylbenzamide;bis(4-[5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide);4-(cyclobutylmethyl)-1H-pyrazole;5-[4-(cyclobutylmethyl)pyrazol-1-yl]-2-methyl-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;5-fluoro-2-methyl-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 165001199
CID 165023831
CID 165023831
CID 165057567
CID 165057567
CID 165062811
CID 165062811
4-amino-N-methylbenzamide;3-bromo-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;3-bromopyridine-4-carboxylic acid;cyclopropanecarbaldehyde;4-[5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-yl]-N-methylbenzamide;4-[5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;bis(4-(cyclopropylmethyl)-1H-pyrazole);cyclopropyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol
CID 165075909

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 164997026) is 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is Brc1cnn(C2CCCCO2)c1.CB1OB(C)OB(C)O1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC5CCC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.CNC(=O)c1ccc(N)cc1.CNC(=O)c1ccc(NC(=O)c2cc(Br)ncc2F)cc1.O=C(O)c1cc(Br)ncc1F.O=CC1CCC1.OC(c1cnn(C2CCCCO2)c1)C1CCC1.c1n[nH]cc1CC1CCC1.
What is the InChIKey of 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is HRSLKLVYMZUMJH-FOZYRPIKSA-N. The full InChI is InChI=1S/2C31H29BrF3N5O3.C14H11BrFN3O2.C13H20N2O2.C8H11BrN2O.C8H10N2O.C8H12N2.C6H3BrFNO2.C5H8O.C3H9B3O3/c2*1-17-12-23-26(16-38(17)29(42)20-8-11-25(32)24(14-20)31(33,34)35)40-28(21(15-37-40)13-18-4-3-5-18)39(30(23)43)22-9-6-19(7-10-22)27(41)36-2;1-17-13(20)8-2-4-9(5-3-8)19-14(21)10-6-12(15)18-7-11(10)16;16-13(10-4-3-5-10)11-8-14-15(9-11)12-6-1-2-7-17-12;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-10-8(11)6-2-4-7(9)5-3-6;1-2-7(3-1)4-8-5-9-10-6-8;7-5-1-3(6(10)11)4(8)2-9-5;6-4-5-2-1-3-5;1-4-7-5(2)9-6(3)8-4/h2*6-11,14-15,17-18H,3-5,12-13,16H2,1-2H3,(H,36,41);2-7H,1H3,(H,17,20)(H,19,21);8-10,12-13,16H,1-7H2;5-6,8H,1-4H2;2-5H,9H2,1H3,(H,10,11);5-7H,1-4H2,(H,9,10);1-2H,(H,10,11);4-5H,1-3H2;1-3H3/t2*17-;;;;;;;;/m10......../s1.
What are the key properties of 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 2848.61 g/mol, XLogP of 23.92, 22 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methylbenzamide;2-bromo-5-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide;2-bromo-5-fluoropyridine-4-carboxylic acid;4-bromo-1-(oxan-2-yl)pyrazole;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;cyclobutanecarbaldehyde;4-(cyclobutylmethyl)-1H-pyrazole;cyclobutyl-[1-(oxan-2-yl)pyrazol-4-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 164997026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).