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

C141H98Cl5F9N40O7 — CID 167544759

IUPAC9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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
SMILESCc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/2C29H20ClF3N8O.C29H21ClF2N8O.C27H18ClFN8O2.C27H19ClN8O2/c1-12-15-4-2-13(6-21(15)37-36-12)16-9-22(34-28(16)33)26-17-8-18(17)29-35-20(10-25(42)41(26)29)19-7-14(30)3-5-24(19)40-11-23(27(31)32)38-39-40;1-12-15-4-2-13(6-22(15)37-36-12)20-9-19(28(33)34-20)26-16-8-17(16)29-35-21(10-25(42)41(26)29)18-7-14(30)3-5-24(18)40-11-23(27(31)32)38-39-40;1-13-17-4-2-14(6-23(17)36-35-13)21-7-15(11-33-21)27-18-9-19(18)29-34-22(10-26(41)40(27)29)20-8-16(30)3-5-25(20)39-12-24(28(31)32)37-38-39;1-12-15-4-2-13(6-23(15)39-33-12)16-9-21(31-26(16)29)25-17-8-18(17)27-32-20(10-24(38)37(25)27)19-7-14(28)3-5-22(19)36-11-30-34-35-36;1-13-17-4-2-14(7-24(17)38-32-13)15-6-22(29-11-15)26-18-9-19(18)27-31-21(10-25(37)36(26)27)20-8-16(28)3-5-23(20)35-12-30-33-34-35/h2-7,10-11,17-18,26-27H,8-9H2,1H3,(H,36,37);2-7,10-11,16-17,26-27H,8-9H2,1H3,(H,36,37);2-6,8,10-12,18-19,27-28H,7,9H2,1H3,(H,35,36);2-7,10-11,17-18,25H,8-9H2,1H3;2-5,7-8,10-12,18-19,26H,6,9H2,1H3
InChIKeyBQIYUWXLDVLNRK-UHFFFAOYSA-N
MW2812.85 g/mol
LogP27.17
Rot. Bonds23

About 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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 (PubChem CID 167544759) has the molecular formula C141H98Cl5F9N40O7 and a molecular weight of 2812.85 g/mol. Its IUPAC name is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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.

Molecular Properties

Compound Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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
PubChem CID167544759
Molecular FormulaC141H98Cl5F9N40O7
Molecular Weight2812.85 g/mol
Exact Mass2808.68
IUPAC Name9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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
SMILESCc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/2C29H20ClF3N8O.C29H21ClF2N8O.C27H18ClFN8O2.C27H19ClN8O2/c1-12-15-4-2-13(6-21(15)37-36-12)16-9-22(34-28(16)33)26-17-8-18(17)29-35-20(10-25(42)41(26)29)19-7-14(30)3-5-24(19)40-11-23(27(31)32)38-39-40;1-12-15-4-2-13(6-22(15)37-36-12)20-9-19(28(33)34-20)26-16-8-17(16)29-35-21(10-25(42)41(26)29)18-7-14(30)3-5-24(18)40-11-23(27(31)32)38-39-40;1-13-17-4-2-14(6-23(17)36-35-13)21-7-15(11-33-21)27-18-9-19(18)29-34-22(10-26(41)40(27)29)20-8-16(30)3-5-25(20)39-12-24(28(31)32)37-38-39;1-12-15-4-2-13(6-23(15)39-33-12)16-9-21(31-26(16)29)25-17-8-18(17)27-32-20(10-24(38)37(25)27)19-7-14(28)3-5-22(19)36-11-30-34-35-36;1-13-17-4-2-14(7-24(17)38-32-13)15-6-22(29-11-15)26-18-9-19(18)27-31-21(10-25(37)36(26)27)20-8-16(28)3-5-23(20)35-12-30-33-34-35/h2-7,10-11,17-18,26-27H,8-9H2,1H3,(H,36,37);2-7,10-11,16-17,26-27H,8-9H2,1H3,(H,36,37);2-6,8,10-12,18-19,27-28H,7,9H2,1H3,(H,35,36);2-7,10-11,17-18,25H,8-9H2,1H3;2-5,7-8,10-12,18-19,26H,6,9H2,1H3
InChIKeyBQIYUWXLDVLNRK-UHFFFAOYSA-N
XLogP27.17
TPSA553.68 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds23
Heavy Atoms202
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002812.85
LogP ≤ 527.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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?
The IUPAC name of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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 (CID 167544759) is 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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.
What is the SMILES notation for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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?
The canonical SMILES for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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 is Cc1[nH]nc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1[nH]nc2cc(C3=NC=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)F)nn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Cc1noc2cc(C3=CN=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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?
The InChIKey is BQIYUWXLDVLNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H20ClF3N8O.C29H21ClF2N8O.C27H18ClFN8O2.C27H19ClN8O2/c1-12-15-4-2-13(6-21(15)37-36-12)16-9-22(34-28(16)33)26-17-8-18(17)29-35-20(10-25(42)41(26)29)19-7-14(30)3-5-24(19)40-11-23(27(31)32)38-39-40;1-12-15-4-2-13(6-22(15)37-36-12)20-9-19(28(33)34-20)26-16-8-17(16)29-35-21(10-25(42)41(26)29)18-7-14(30)3-5-24(18)40-11-23(27(31)32)38-39-40;1-13-17-4-2-14(6-23(17)36-35-13)21-7-15(11-33-21)27-18-9-19(18)29-34-22(10-26(41)40(27)29)20-8-16(30)3-5-25(20)39-12-24(28(31)32)37-38-39;1-12-15-4-2-13(6-23(15)39-33-12)16-9-21(31-26(16)29)25-17-8-18(17)27-32-20(10-24(38)37(25)27)19-7-14(28)3-5-22(19)36-11-30-34-35-36;1-13-17-4-2-14(7-24(17)38-32-13)15-6-22(29-11-15)26-18-9-19(18)27-31-21(10-25(37)36(26)27)20-8-16(28)3-5-23(20)35-12-30-33-34-35/h2-7,10-11,17-18,26-27H,8-9H2,1H3,(H,36,37);2-7,10-11,16-17,26-27H,8-9H2,1H3,(H,36,37);2-6,8,10-12,18-19,27-28H,7,9H2,1H3,(H,35,36);2-7,10-11,17-18,25H,8-9H2,1H3;2-5,7-8,10-12,18-19,26H,6,9H2,1H3.
What are the key properties of 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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 has a molecular weight of 2812.85 g/mol, XLogP of 27.17, 23 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(difluoromethyl)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;9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-(tetrazol-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-(tetrazol-1-yl)phenyl]-5-[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 is sourced from PubChem (CID 167544759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).