(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

C146H157Br2F6N33O17 — CID 157322524

IUPAC(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COCc1ccc(Br)nc1CC[C@@H]1C[C@]23CNC(=O)CCCC=CCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C38H42BrN7O4.C37H41BrN8O5.C36H38F3N9O4.C35H36F3N9O4/c1-23(47)36-30-15-27(28-18-40-24(2)41-19-28)14-25-8-6-4-5-7-9-34(48)42-22-38-16-29(11-12-31-26(21-50-3)10-13-33(39)43-31)46(32(38)17-38)35(49)20-45(44-36)37(25)30;1-21(47)33-27-13-25(26-16-39-22(2)40-17-26)12-23-8-6-4-5-7-9-31(48)41-20-37-14-28(36(50)43-35-24(19-51-3)10-11-30(38)42-35)46(29(37)15-37)32(49)18-45(44-33)34(23)27;1-19-8-9-27(36(37,38)39)44-32(19)45-33(51)26-13-35-14-28(35)48(26)29(50)17-47-31-22(7-5-4-6-10-40-34(52)43-18-35)11-23(24-15-41-21(3)42-16-24)12-25(31)30(46-47)20(2)49;1-18-7-8-26(35(36,37)38)43-31(18)44-32(50)25-12-34-13-27(34)47(25)28(49)16-46-30-21(6-4-5-9-39-33(51)42-17-34)10-22(23-14-40-20(3)41-15-23)11-24(30)29(45-46)19(2)48/h4,6,10,13-15,18-19,29,32H,5,7-9,11-12,16-17,20-22H2,1-3H3,(H,42,48);10-13,16-17,28-29H,4-9,14-15,18-20H2,1-3H3,(H,41,48)(H,42,43,50);8-9,11-12,15-16,26,28H,4-7,10,13-14,17-18H2,1-3H3,(H2,40,43,52)(H,44,45,51);7-8,10-11,14-15,25,27H,4-6,9,12-13,16-17H2,1-3H3,(H2,39,42,51)(H,43,44,50)/t29-,32-,38+;28-,29+,37-;26-,28+,35-;25-,27+,34-/m1000/s1
InChIKeyBEIKBOTUTRMIOX-AFDSAIMRSA-N
MW2919.87 g/mol
LogP19.74
Rot. Bonds21

About (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide

(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (PubChem CID 157322524) has the molecular formula C146H157Br2F6N33O17 and a molecular weight of 2919.87 g/mol. Its IUPAC name is (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.

Molecular Properties

Compound Name(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
PubChem CID157322524
Molecular FormulaC146H157Br2F6N33O17
Molecular Weight2919.87 g/mol
Exact Mass2916.07
IUPAC Name(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COCc1ccc(Br)nc1CC[C@@H]1C[C@]23CNC(=O)CCCC=CCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C38H42BrN7O4.C37H41BrN8O5.C36H38F3N9O4.C35H36F3N9O4/c1-23(47)36-30-15-27(28-18-40-24(2)41-19-28)14-25-8-6-4-5-7-9-34(48)42-22-38-16-29(11-12-31-26(21-50-3)10-13-33(39)43-31)46(32(38)17-38)35(49)20-45(44-36)37(25)30;1-21(47)33-27-13-25(26-16-39-22(2)40-17-26)12-23-8-6-4-5-7-9-31(48)41-20-37-14-28(36(50)43-35-24(19-51-3)10-11-30(38)42-35)46(29(37)15-37)32(49)18-45(44-33)34(23)27;1-19-8-9-27(36(37,38)39)44-32(19)45-33(51)26-13-35-14-28(35)48(26)29(50)17-47-31-22(7-5-4-6-10-40-34(52)43-18-35)11-23(24-15-41-21(3)42-16-24)12-25(31)30(46-47)20(2)49;1-18-7-8-26(35(36,37)38)43-31(18)44-32(50)25-12-34-13-27(34)47(25)28(49)16-46-30-21(6-4-5-9-39-33(51)42-17-34)10-22(23-14-40-20(3)41-15-23)11-24(30)29(45-46)19(2)48/h4,6,10,13-15,18-19,29,32H,5,7-9,11-12,16-17,20-22H2,1-3H3,(H,42,48);10-13,16-17,28-29H,4-9,14-15,18-20H2,1-3H3,(H,41,48)(H,42,43,50);8-9,11-12,15-16,26,28H,4-7,10,13-14,17-18H2,1-3H3,(H2,40,43,52)(H,44,45,51);7-8,10-11,14-15,25,27H,4-6,9,12-13,16-17H2,1-3H3,(H2,39,42,51)(H,43,44,50)/t29-,32-,38+;28-,29+,37-;26-,28+,35-;25-,27+,34-/m1000/s1
InChIKeyBEIKBOTUTRMIOX-AFDSAIMRSA-N
XLogP19.74
TPSA621.70 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002919.87
LogP ≤ 519.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromo-3-(methoxymethyl) pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126622964
US11053253, Cmp No. T-178
CID 146757174
US11053253, Cmp No. T-157
CID 146951337
US11053253, Cmp No. T-173
CID 147400025
US11053253, Cmp No. T-171
CID 148446429
US11053253, Cmp No. T-120
CID 152834427
US11053253, Cmp No. T-172
CID 153306510
US11053253, Cmp No. T-104
CID 153306545
US11053253, Cmp No. T-170
CID 153306557
US11053253, Cmp No. T-119
CID 153306657
US11053253, Cmp No. T-162
CID 153306693
US11053253, Cmp No. T-89
CID 153306757

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The IUPAC name of (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide (CID 157322524) is (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide.
What is the SMILES notation for (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The canonical SMILES for (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCNC(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COCc1ccc(Br)nc1CC[C@@H]1C[C@]23CNC(=O)CCCC=CCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.COCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
The InChIKey is BEIKBOTUTRMIOX-AFDSAIMRSA-N. The full InChI is InChI=1S/C38H42BrN7O4.C37H41BrN8O5.C36H38F3N9O4.C35H36F3N9O4/c1-23(47)36-30-15-27(28-18-40-24(2)41-19-28)14-25-8-6-4-5-7-9-34(48)42-22-38-16-29(11-12-31-26(21-50-3)10-13-33(39)43-31)46(32(38)17-38)35(49)20-45(44-36)37(25)30;1-21(47)33-27-13-25(26-16-39-22(2)40-17-26)12-23-8-6-4-5-7-9-31(48)41-20-37-14-28(36(50)43-35-24(19-51-3)10-11-30(38)42-35)46(29(37)15-37)32(49)18-45(44-33)34(23)27;1-19-8-9-27(36(37,38)39)44-32(19)45-33(51)26-13-35-14-28(35)48(26)29(50)17-47-31-22(7-5-4-6-10-40-34(52)43-18-35)11-23(24-15-41-21(3)42-16-24)12-25(31)30(46-47)20(2)49;1-18-7-8-26(35(36,37)38)43-31(18)44-32(50)25-12-34-13-27(34)47(25)28(49)16-46-30-21(6-4-5-9-39-33(51)42-17-34)10-22(23-14-40-20(3)41-15-23)11-24(30)29(45-46)19(2)48/h4,6,10,13-15,18-19,29,32H,5,7-9,11-12,16-17,20-22H2,1-3H3,(H,42,48);10-13,16-17,28-29H,4-9,14-15,18-20H2,1-3H3,(H,41,48)(H,42,43,50);8-9,11-12,15-16,26,28H,4-7,10,13-14,17-18H2,1-3H3,(H2,40,43,52)(H,44,45,51);7-8,10-11,14-15,25,27H,4-6,9,12-13,16-17H2,1-3H3,(H2,39,42,51)(H,43,44,50)/t29-,32-,38+;28-,29+,37-;26-,28+,35-;25-,27+,34-/m1000/s1.
What are the key properties of (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide?
(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide has a molecular weight of 2919.87 g/mol, XLogP of 19.74, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide is sourced from PubChem (CID 157322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).