(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C196H160Br6F22N40O14 — CID 165030804

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cn1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cn1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C35H27BrF5N7O2.2C32H28BrF3N6O2.2C31H25BrF3N7O3/c2*1-19-14-25-28(18-46(19)31(49)22-10-13-27(36)26(16-22)35(39,40)41)48-30(23(17-42-48)15-20-6-4-3-5-7-20)47(32(25)50)24-11-8-21(9-12-24)29-43-33(45-44-29)34(2,37)38;2*1-17-11-24-27(15-40(17)30(43)21-7-10-26(33)25(13-21)32(34,35)36)42-29(22(14-39-42)12-19-3-4-19)41(31(24)44)23-8-5-20(6-9-23)28-18(2)37-16-38-28;2*1-17-10-21-25(16-40(17)29(44)19-8-9-23(32)22(12-19)31(33,34)35)42-28(20(13-39-42)11-18-6-4-3-5-7-18)41(30(21)45)26-15-37-24(14-38-26)27(43)36-2/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,43,44,45);2*5-10,13-14,16-17,19H,3-4,11-12,15H2,1-2H3,(H,37,38);2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t2*19-;4*17-/m101010/s1
InChIKeyMPTQOLUZSACKRQ-BSNYXZFUSA-N
MW4197.08 g/mol
LogP36.88
Rot. Bonds32

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 165030804) has the molecular formula C196H160Br6F22N40O14 and a molecular weight of 4197.08 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID165030804
Molecular FormulaC196H160Br6F22N40O14
Molecular Weight4197.08 g/mol
Exact Mass4188.78
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cn1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cn1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C35H27BrF5N7O2.2C32H28BrF3N6O2.2C31H25BrF3N7O3/c2*1-19-14-25-28(18-46(19)31(49)22-10-13-27(36)26(16-22)35(39,40)41)48-30(23(17-42-48)15-20-6-4-3-5-7-20)47(32(25)50)24-11-8-21(9-12-24)29-43-33(45-44-29)34(2,37)38;2*1-17-11-24-27(15-40(17)30(43)21-7-10-26(33)25(13-21)32(34,35)36)42-29(22(14-39-42)12-19-3-4-19)41(31(24)44)23-8-5-20(6-9-23)28-18(2)37-16-38-28;2*1-17-10-21-25(16-40(17)29(44)19-8-9-23(32)22(12-19)31(33,34)35)42-28(20(13-39-42)11-18-6-4-3-5-7-18)41(30(21)45)26-15-37-24(14-38-26)27(43)36-2/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,43,44,45);2*5-10,13-14,16-17,19H,3-4,11-12,15H2,1-2H3,(H,37,38);2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t2*19-;4*17-/m101010/s1
InChIKeyMPTQOLUZSACKRQ-BSNYXZFUSA-N
XLogP36.88
TPSA607.92 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004197.08
LogP ≤ 536.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 165030804) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cn1.CNC(=O)c1cnc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cn1.C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(C)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.
What is the InChIKey of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is MPTQOLUZSACKRQ-BSNYXZFUSA-N. The full InChI is InChI=1S/2C35H27BrF5N7O2.2C32H28BrF3N6O2.2C31H25BrF3N7O3/c2*1-19-14-25-28(18-46(19)31(49)22-10-13-27(36)26(16-22)35(39,40)41)48-30(23(17-42-48)15-20-6-4-3-5-7-20)47(32(25)50)24-11-8-21(9-12-24)29-43-33(45-44-29)34(2,37)38;2*1-17-11-24-27(15-40(17)30(43)21-7-10-26(33)25(13-21)32(34,35)36)42-29(22(14-39-42)12-19-3-4-19)41(31(24)44)23-8-5-20(6-9-23)28-18(2)37-16-38-28;2*1-17-10-21-25(16-40(17)29(44)19-8-9-23(32)22(12-19)31(33,34)35)42-28(20(13-39-42)11-18-6-4-3-5-7-18)41(30(21)45)26-15-37-24(14-38-26)27(43)36-2/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,43,44,45);2*5-10,13-14,16-17,19H,3-4,11-12,15H2,1-2H3,(H,37,38);2*3-9,12-15,17H,10-11,16H2,1-2H3,(H,36,43)/t2*19-;4*17-/m101010/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 4197.08 g/mol, XLogP of 36.88, 32 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-(1,1-difluoroethyl)-1H-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;5-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylpyrazine-2-carboxamide;(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 165030804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).