bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C106H107F6N23O8 — CID 167632742

About bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167632742) has the molecular formula C106H107F6N23O8 and a molecular weight of 1945.16 g/mol. Its IUPAC name is bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167632742
• Molecular Formula: C106H107F6N23O8
• Molecular Weight: 1945.16 g/mol
• Exact Mass: 1943.86
• IUPAC Name: bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C
• InChI: InChI=1S/2C36H36F2N8O3.C34H35F2N7O2/c2*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;1-15(2)27-28(18(5)11-12-38-27)43-29-19(30-31(34(43)45)41(6)33(44)22-10-7-16(3)14-42(22)30)13-20(35)24(26(29)36)23-17(4)8-9-21-25(23)32(37)40-39-21/h2*8-13,16,19,23H,1,14-15H2,2-7H3,(H3,39,41,42);8-9,11-13,15-16,22H,7,10,14H2,1-6H3,(H3,37,39,40)/t2*19-,23-;16-,22+/m110/s1
• InChIKey: OAQJMMWLMRSYDM-SKDPZDLVSA-N
• XLogP: 16.31
• TPSA: 380.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.16
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167632742) is bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]nc(N)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C.

What is the InChIKey of bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is OAQJMMWLMRSYDM-SKDPZDLVSA-N. The full InChI is InChI=1S/2C36H36F2N8O3.C34H35F2N7O2/c2*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;1-15(2)27-28(18(5)11-12-38-27)43-29-19(30-31(34(43)45)41(6)33(44)22-10-7-16(3)14-42(22)30)13-20(35)24(26(29)36)23-17(4)8-9-21-25(23)32(37)40-39-21/h2*8-13,16,19,23H,1,14-15H2,2-7H3,(H3,39,41,42);8-9,11-13,15-16,22H,7,10,14H2,1-6H3,(H3,37,39,40)/t2*19-,23-;16-,22+/m110/s1.

What are the key properties of bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1945.16 g/mol, XLogP of 16.31, 11 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4R,7R)-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);(4S,7R)-15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167632742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).