(1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one

C103H112Br3F2N21O14 — CID 158290052

About (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one

(1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one (PubChem CID 158290052) has the molecular formula C103H112Br3F2N21O14 and a molecular weight of 2145.87 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one.

Molecular Properties

• Compound Name: (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
• PubChem CID: 158290052
• Molecular Formula: C103H112Br3F2N21O14
• Molecular Weight: 2145.87 g/mol
• Exact Mass: 2141.62
• IUPAC Name: (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2c(C)nc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCOCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C35H37BrN6O6.C34H38BrFN8O4.C34H37BrFN7O4/c1-20-4-5-31(36)39-27(20)12-29(44)28-13-35-14-30(35)42(28)32(45)17-41-34-24(18-47-8-6-46-7-9-48-19-35)10-23(25-15-37-22(3)38-16-25)11-26(34)33(40-41)21(2)43;1-20-31-25(13-26(39-20)24-15-37-22(3)38-16-24)30(21(2)45)42-44(31)17-29(46)43-18-34(36)14-27(43)33(47)41-32-23(10-11-28(35)40-32)9-7-5-4-6-8-12-48-19-34;1-21(44)31-26-14-24(25-16-37-22(2)38-17-25)9-11-27(26)43(41-31)18-30(45)42-19-34(36)15-28(42)33(46)40-32-23(10-12-29(35)39-32)8-6-4-3-5-7-13-47-20-34/h4-5,10-11,15-16,28,30H,6-9,12-14,17-19H2,1-3H3;10-11,13,15-16,27H,4-9,12,14,17-19H2,1-3H3,(H,40,41,47);9-12,14,16-17,28H,3-8,13,15,18-20H2,1-2H3,(H,39,40,46)/t28-,30+,35-;27-,34+;28-,34+/m000/s1
• InChIKey: GLFYPXFZJOYPQU-FWLXXOAOSA-N
• XLogP: 15.17
• TPSA: 415.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.87
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?

The IUPAC name of (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one (CID 158290052) is (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one.

What is the SMILES notation for (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?

The canonical SMILES for (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2c(C)nc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCOCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?

The InChIKey is GLFYPXFZJOYPQU-FWLXXOAOSA-N. The full InChI is InChI=1S/C35H37BrN6O6.C34H38BrFN8O4.C34H37BrFN7O4/c1-20-4-5-31(36)39-27(20)12-29(44)28-13-35-14-30(35)42(28)32(45)17-41-34-24(18-47-8-6-46-7-9-48-19-35)10-23(25-15-37-22(3)38-16-25)11-26(34)33(40-41)21(2)43;1-20-31-25(13-26(39-20)24-15-37-22(3)38-16-24)30(21(2)45)42-44(31)17-29(46)43-18-34(36)14-27(43)33(47)41-32-23(10-11-28(35)40-32)9-7-5-4-6-8-12-48-19-34;1-21(44)31-26-14-24(25-16-37-22(2)38-17-25)9-11-27(26)43(41-31)18-30(45)42-19-34(36)15-28(42)33(46)40-32-23(10-12-29(35)39-32)8-6-4-3-5-7-13-47-20-34/h4-5,10-11,15-16,28,30H,6-9,12-14,17-19H2,1-3H3;10-11,13,15-16,27H,4-9,12,14,17-19H2,1-3H3,(H,40,41,47);9-12,14,16-17,28H,3-8,13,15,18-20H2,1-2H3,(H,39,40,46)/t28-,30+,35-;27-,34+;28-,34+/m000/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one?

(1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one has a molecular weight of 2145.87 g/mol, XLogP of 15.17, 13 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-25-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3,6,9-trioxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1S,19R)-21-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one;(1S,19R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-fluoro-17-oxa-3,5,21-triazatricyclo[17.2.1.04,9]docosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 158290052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).