15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C70H70ClFN18O6 — CID 167203896

About 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167203896) has the molecular formula C70H70ClFN18O6 and a molecular weight of 1313.90 g/mol. Its IUPAC name is 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167203896
• Molecular Formula: C70H70ClFN18O6
• Molecular Weight: 1313.90 g/mol
• Exact Mass: 1312.54
• IUPAC Name: 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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(Cl)c(-c5c(C)ccc6[nH]nc(N)c56)nc4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]nc(N)c9%10)nc8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C70H70ClFN18O6/c1-14-47(91)85-28-45-67(93)83(12)61-59(87(45)26-36(85)10)39-24-41(71)55(49-32(6)15-18-43-51(49)63(73)81-79-43)77-65(39)90(70(61)96)58-35(9)23-38(76-54(58)31(4)5)17-20-48(92)86-29-46-68(94)84(13)62-60(88(46)27-37(86)11)40-25-42(72)56(50-33(7)16-19-44-52(50)64(74)82-80-44)78-66(40)89(69(62)95)57-34(8)21-22-75-53(57)30(2)3/h14-25,30-31,36-37,45-46H,1,26-29H2,2-13H3,(H3,73,79,81)(H3,74,80,82)/b20-17-
• InChIKey: AKAHUHZDSJAVGM-JZJYNLBNSA-N
• XLogP: 9.06
• TPSA: 292.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.90
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167203896) is 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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(Cl)c(-c5c(C)ccc6[nH]nc(N)c56)nc4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]nc(N)c9%10)nc8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is AKAHUHZDSJAVGM-JZJYNLBNSA-N. The full InChI is InChI=1S/C70H70ClFN18O6/c1-14-47(91)85-28-45-67(93)83(12)61-59(87(45)26-36(85)10)39-24-41(71)55(49-32(6)15-18-43-51(49)63(73)81-79-43)77-65(39)90(70(61)96)58-35(9)23-38(76-54(58)31(4)5)17-20-48(92)86-29-46-68(94)84(13)62-60(88(46)27-37(86)11)40-25-42(72)56(50-33(7)16-19-44-52(50)64(74)82-80-44)78-66(40)89(69(62)95)57-34(8)21-22-75-53(57)30(2)3/h14-25,30-31,36-37,45-46H,1,26-29H2,2-13H3,(H3,73,79,81)(H3,74,80,82)/b20-17-.

What are the key properties of 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[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)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1313.90 g/mol, XLogP of 9.06, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-amino-5-methyl-1H-indazol-4-yl)-12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-chloro-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167203896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).