(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one

C103H109Br3F2N26O14 — CID 157410096

About (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one

(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one (PubChem CID 157410096) has the molecular formula C103H109Br3F2N26O14 and a molecular weight of 2212.88 g/mol. Its IUPAC name is (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one.

Molecular Properties

• Compound Name: (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one
• PubChem CID: 157410096
• Molecular Formula: C103H109Br3F2N26O14
• Molecular Weight: 2212.88 g/mol
• Exact Mass: 2208.61
• IUPAC Name: (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCOCC5CN(CCO5)Cc5ccc(Br)nc5CC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC(F)(F)CNCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC5CN(CCCc6ccc(Br)nc6NC3=O)CCO5)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C35H38BrN9O5.C35H37BrN8O5.C33H34BrF2N9O4/c1-20(46)32-25-10-26(23-13-37-21(2)38-14-23)39-15-28(25)44(42-32)17-31(47)45-27-11-35(12-29(35)45)19-49-18-24-16-43(8-9-50-24)7-3-4-22-5-6-30(36)40-33(22)41-34(27)48;1-20(45)34-25-9-26(23-13-37-21(2)38-14-23)39-15-29(25)43(41-34)18-33(47)44-28-11-35(12-31(35)44)5-7-48-19-24-17-42(6-8-49-24)16-22-3-4-32(36)40-27(22)10-30(28)46;1-18(46)29-22-8-23(21-11-38-19(2)39-12-21)40-13-25(22)44(43-29)14-28(47)45-24-9-32(10-26(32)45)16-49-17-33(35,36)15-37-7-3-4-20-5-6-27(34)41-30(20)42-31(24)48/h5-6,10,13-15,24,27,29H,3-4,7-9,11-12,16-19H2,1-2H3,(H,40,41,48);3-4,9,13-15,24,28,31H,5-8,10-12,16-19H2,1-2H3;5-6,8,11-13,24,26,37H,3-4,7,9-10,14-17H2,1-2H3,(H,41,42,48)/t24?,27-,29+,35-;24?,28-,31+,35-;24-,26+,32-/m000/s1
• InChIKey: BOEHATYOLPRPPE-BZJHTZEKSA-N
• XLogP: 10.31
• TPSA: 460.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.88
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one?

The IUPAC name of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one (CID 157410096) is (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one.

What is the SMILES notation for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one?

The canonical SMILES for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCOCC5CN(CCO5)Cc5ccc(Br)nc5CC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC(F)(F)CNCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COCC5CN(CCCc6ccc(Br)nc6NC3=O)CCO5)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one?

The InChIKey is BOEHATYOLPRPPE-BZJHTZEKSA-N. The full InChI is InChI=1S/C35H38BrN9O5.C35H37BrN8O5.C33H34BrF2N9O4/c1-20(46)32-25-10-26(23-13-37-21(2)38-14-23)39-15-28(25)44(42-32)17-31(47)45-27-11-35(12-29(35)45)19-49-18-24-16-43(8-9-50-24)7-3-4-22-5-6-30(36)40-33(22)41-34(27)48;1-20(45)34-25-9-26(23-13-37-21(2)38-14-23)39-15-29(25)43(41-34)18-33(47)44-28-11-35(12-31(35)44)5-7-48-19-24-17-42(6-8-49-24)16-22-3-4-32(36)40-27(22)10-30(28)46;1-18(46)29-22-8-23(21-11-38-19(2)39-12-21)40-13-25(22)44(43-29)14-28(47)45-24-9-32(10-26(32)45)16-49-17-33(35,36)15-37-7-3-4-20-5-6-27(34)41-30(20)42-31(24)48/h5-6,10,13-15,24,27,29H,3-4,7-9,11-12,16-19H2,1-2H3,(H,40,41,48);3-4,9,13-15,24,28,31H,5-8,10-12,16-19H2,1-2H3;5-6,8,11-13,24,26,37H,3-4,7,9-10,14-17H2,1-2H3,(H,41,42,48)/t24?,27-,29+,35-;24?,28-,31+,35-;24-,26+,32-/m000/s1.

What are the key properties of (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one?

(1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one has a molecular weight of 2212.88 g/mol, XLogP of 10.31, 12 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,19S,21R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-14-bromo-5,5-difluoro-3-oxa-7,15,17,20-tetrazatetracyclo[17.3.1.01,21.011,16]tricosa-11(16),12,14-trien-18-one;(1S,21S,23R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-16-bromo-3,6-dioxa-9,17,19,22-tetrazapentacyclo[19.3.1.15,9.01,23.013,18]hexacosa-13(18),14,16-trien-20-one;(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-4,7-dioxa-10,16,21-triazapentacyclo[18.3.1.16,10.01,22.012,17]pentacosa-12(17),13,15-trien-19-one is sourced from PubChem (CID 157410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).