5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C164H107Cl7F19N45O7 — CID 167659818

IUPAC5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1[nH]nc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1Cl.Cc1ccc(C2=CN=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Nc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F
InChIInChI=1S/2C29H19ClF4N8O.C29H18ClF4N7O2.C26H17Cl2F2N7O.C26H18ClF2N7O.C25H16ClF3N8O/c1-12-15-3-4-16(25(31)26(15)39-37-12)13-6-21(35-10-13)27-17-8-18(17)28-36-20(9-24(43)42(27)28)19-7-14(30)2-5-22(19)41-11-23(38-40-41)29(32,33)34;1-12-15-4-2-13(6-21(15)38-37-12)16-9-22(35-27(16)31)26-17-8-18(17)28-36-20(10-25(43)42(26)28)19-7-14(30)3-5-23(19)41-11-24(39-40-41)29(32,33)34;1-12-15-4-2-13(6-23(15)43-38-12)16-9-21(35-27(16)31)26-17-8-18(17)28-36-20(10-25(42)41(26)28)19-7-14(30)3-5-22(19)40-11-24(37-39-40)29(32,33)34;1-11-2-4-13(23(29)22(11)28)15-8-19(32-25(15)30)24-14-7-16(14)26-33-18(9-21(38)37(24)26)17-6-12(27)3-5-20(17)36-10-31-34-35-36;1-12-2-4-15(24(29)23(12)28)13-6-20(30-10-13)25-16-8-17(16)26-32-19(9-22(37)36(25)26)18-7-14(27)3-5-21(18)35-11-31-33-34-35;26-10-1-4-19(36-9-31-34-35-36)15(5-10)17-8-20(38)37-23(12-6-14(12)25(37)33-17)18-7-13(24(29)32-18)11-2-3-16(30)22(28)21(11)27/h2-5,7,9-11,17-18,27H,6,8H2,1H3,(H,37,39);2-7,10-11,17-18,26H,8-9H2,1H3,(H,37,38);2-7,10-11,17-18,26H,8-9H2,1H3;2-6,9-10,14,16,24H,7-8H2,1H3;2-5,7,9-11,16-17,25H,6,8H2,1H3;1-5,8-9,12,14,23H,6-7,30H2
InChIKeyRUGZMWJNEUETNV-UHFFFAOYSA-N
MW3429.10 g/mol
LogP33.07
Rot. Bonds24

About 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167659818) has the molecular formula C164H107Cl7F19N45O7 and a molecular weight of 3429.10 g/mol. Its IUPAC name is 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167659818
Molecular FormulaC164H107Cl7F19N45O7
Molecular Weight3429.10 g/mol
Exact Mass3423.69
IUPAC Name5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1[nH]nc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1Cl.Cc1ccc(C2=CN=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Nc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F
InChIInChI=1S/2C29H19ClF4N8O.C29H18ClF4N7O2.C26H17Cl2F2N7O.C26H18ClF2N7O.C25H16ClF3N8O/c1-12-15-3-4-16(25(31)26(15)39-37-12)13-6-21(35-10-13)27-17-8-18(17)28-36-20(9-24(43)42(27)28)19-7-14(30)2-5-22(19)41-11-23(38-40-41)29(32,33)34;1-12-15-4-2-13(6-21(15)38-37-12)16-9-22(35-27(16)31)26-17-8-18(17)28-36-20(10-25(43)42(26)28)19-7-14(30)3-5-23(19)41-11-24(39-40-41)29(32,33)34;1-12-15-4-2-13(6-23(15)43-38-12)16-9-21(35-27(16)31)26-17-8-18(17)28-36-20(10-25(42)41(26)28)19-7-14(30)3-5-22(19)40-11-24(37-39-40)29(32,33)34;1-11-2-4-13(23(29)22(11)28)15-8-19(32-25(15)30)24-14-7-16(14)26-33-18(9-21(38)37(24)26)17-6-12(27)3-5-20(17)36-10-31-34-35-36;1-12-2-4-15(24(29)23(12)28)13-6-20(30-10-13)25-16-8-17(16)26-32-19(9-22(37)36(25)26)18-7-14(27)3-5-21(18)35-11-31-33-34-35;26-10-1-4-19(36-9-31-34-35-36)15(5-10)17-8-20(38)37-23(12-6-14(12)25(37)33-17)18-7-13(24(29)32-18)11-2-3-16(30)22(28)21(11)27/h2-5,7,9-11,17-18,27H,6,8H2,1H3,(H,37,39);2-7,10-11,17-18,26H,8-9H2,1H3,(H,37,38);2-7,10-11,17-18,26H,8-9H2,1H3;2-6,9-10,14,16,24H,7-8H2,1H3;2-5,7,9-11,16-17,25H,6,8H2,1H3;1-5,8-9,12,14,23H,6-7,30H2
InChIKeyRUGZMWJNEUETNV-UHFFFAOYSA-N
XLogP33.07
TPSA615.84 Ų
H-Bond Donors3
H-Bond Acceptors50
Rotatable Bonds24
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003429.10
LogP ≤ 533.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167659818) is 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Cc1[nH]nc2c(F)c(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1Cl.Cc1ccc(C2=CN=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.Nc1ccc(C2=C(F)N=C(C3C4CC4c4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)C2)c(F)c1F.
What is the InChIKey of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is RUGZMWJNEUETNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H19ClF4N8O.C29H18ClF4N7O2.C26H17Cl2F2N7O.C26H18ClF2N7O.C25H16ClF3N8O/c1-12-15-3-4-16(25(31)26(15)39-37-12)13-6-21(35-10-13)27-17-8-18(17)28-36-20(9-24(43)42(27)28)19-7-14(30)2-5-22(19)41-11-23(38-40-41)29(32,33)34;1-12-15-4-2-13(6-21(15)38-37-12)16-9-22(35-27(16)31)26-17-8-18(17)28-36-20(10-25(43)42(26)28)19-7-14(30)3-5-23(19)41-11-24(39-40-41)29(32,33)34;1-12-15-4-2-13(6-23(15)43-38-12)16-9-21(35-27(16)31)26-17-8-18(17)28-36-20(10-25(42)41(26)28)19-7-14(30)3-5-22(19)40-11-24(37-39-40)29(32,33)34;1-11-2-4-13(23(29)22(11)28)15-8-19(32-25(15)30)24-14-7-16(14)26-33-18(9-21(38)37(24)26)17-6-12(27)3-5-20(17)36-10-31-34-35-36;1-12-2-4-15(24(29)23(12)28)13-6-20(30-10-13)25-16-8-17(16)26-32-19(9-22(37)36(25)26)18-7-14(27)3-5-21(18)35-11-31-33-34-35;26-10-1-4-19(36-9-31-34-35-36)15(5-10)17-8-20(38)37-23(12-6-14(12)25(37)33-17)18-7-13(24(29)32-18)11-2-3-16(30)22(28)21(11)27/h2-5,7,9-11,17-18,27H,6,8H2,1H3,(H,37,39);2-7,10-11,17-18,26H,8-9H2,1H3,(H,37,38);2-7,10-11,17-18,26H,8-9H2,1H3;2-6,9-10,14,16,24H,7-8H2,1H3;2-5,7,9-11,16-17,25H,6,8H2,1H3;1-5,8-9,12,14,23H,6-7,30H2.
What are the key properties of 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 3429.10 g/mol, XLogP of 33.07, 24 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-amino-2,3-difluorophenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;5-[4-(3-chloro-2-fluoro-4-methylphenyl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[4-(2,3-difluoro-4-methylphenyl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-(7-fluoro-3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167659818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).