15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C107H106F8N18O11 — CID 167562000

About 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167562000) has the molecular formula C107H106F8N18O11 and a molecular weight of 1972.12 g/mol. Its IUPAC name is 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167562000
• Molecular Formula: C107H106F8N18O11
• Molecular Weight: 1972.12 g/mol
• Exact Mass: 1970.82
• IUPAC Name: 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CC)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C36H36F3N5O4.C36H36F2N8O3.C35H34F3N5O4/c1-8-26(46)42-16-24-35(47)41(7)34-33(43(24)15-19(42)6)21-14-23(38)28(27-22(37)10-9-11-25(27)45)29(39)31(21)44(36(34)48)32-20(17(2)3)12-13-40-30(32)18(4)5;1-8-24(47)44-15-23-35(48)43(7)33-32(45(23)14-19(44)6)20-13-21(37)26(25-17(4)9-10-22-27(25)34(39)42-41-22)28(38)31(20)46(36(33)49)30-18(5)11-12-40-29(30)16(2)3;1-7-19-12-13-39-29(17(3)4)30(19)43-31-20(14-22(37)27(28(31)38)26-21(36)10-9-11-24(26)44)32-33(35(43)47)40(6)34(46)23-16-41(25(45)8-2)18(5)15-42(23)32/h8-14,17-19,24,45H,1,15-16H2,2-7H3;8-13,16,19,23H,1,14-15H2,2-7H3,(H3,39,41,42);8-14,17-18,23,44H,2,7,15-16H2,1,3-6H3
• InChIKey: DUADTAJJUNHMQC-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 331.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.12
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167562000) is 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(CC)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is DUADTAJJUNHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O4.C36H36F2N8O3.C35H34F3N5O4/c1-8-26(46)42-16-24-35(47)41(7)34-33(43(24)15-19(42)6)21-14-23(38)28(27-22(37)10-9-11-25(27)45)29(39)31(21)44(36(34)48)32-20(17(2)3)12-13-40-30(32)18(4)5;1-8-24(47)44-15-23-35(48)43(7)33-32(45(23)14-19(44)6)20-13-21(37)26(25-17(4)9-10-22-27(25)34(39)42-41-22)28(38)31(20)46(36(33)49)30-18(5)11-12-40-29(30)16(2)3;1-7-19-12-13-39-29(17(3)4)30(19)43-31-20(14-22(37)27(28(31)38)26-21(36)10-9-11-24(26)44)32-33(35(43)47)40(6)34(46)23-16-41(25(45)8-2)18(5)15-42(23)32/h8-14,17-19,24,45H,1,15-16H2,2-7H3;8-13,16,19,23H,1,14-15H2,2-7H3,(H3,39,41,42);8-14,17-18,23,44H,2,7,15-16H2,1,3-6H3.

What are the key properties of 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1972.12 g/mol, XLogP of 16.52, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;12-(4-ethyl-2-propan-2-yl-3-pyridinyl)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167562000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).