(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

C146H154BrF10N33O16 — CID 161352362

IUPAC(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[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)CCCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.Cc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1
InChIInChI=1S/C37H43BrN8O5.C37H39F3N8O4.C36H38F4N8O4.C36H34F3N9O3/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37;1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49;1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35;1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51);10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52);10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52);3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/t27-,28?,29+,34?,37-;27-,29+,36-;27-,35+;27-,29+,35-/m0000/s1
InChIKeyVOBYXZUMTGLJPA-NQOZHVLMSA-N
MW2896.94 g/mol
LogP19.76
Rot. Bonds15

About (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 161352362) has the molecular formula C146H154BrF10N33O16 and a molecular weight of 2896.94 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID161352362
Molecular FormulaC146H154BrF10N33O16
Molecular Weight2896.94 g/mol
Exact Mass2894.13
IUPAC Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[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)CCCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.Cc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1
InChIInChI=1S/C37H43BrN8O5.C37H39F3N8O4.C36H38F4N8O4.C36H34F3N9O3/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37;1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49;1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35;1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51);10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52);10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52);3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/t27-,28?,29+,34?,37-;27-,29+,36-;27-,35+;27-,29+,35-/m0000/s1
InChIKeyVOBYXZUMTGLJPA-NQOZHVLMSA-N
XLogP19.76
TPSA620.81 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds15
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.94
LogP ≤ 519.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide (CID 161352362) is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCC(=O)N(C)C[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)CCCCCCC(=O)NC[C@]1(F)C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C1)C(=O)C2.Cc1ncc(-c2cc3c4c(c2)c(C#N)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is VOBYXZUMTGLJPA-NQOZHVLMSA-N. The full InChI is InChI=1S/C37H43BrN8O5.C37H39F3N8O4.C36H38F4N8O4.C36H34F3N9O3/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37;1-20-10-11-28(37(38,39)40)43-34(20)44-35(52)27-14-36-15-29(36)48(27)31(51)18-47-33-23(8-6-5-7-9-30(50)46(4)19-36)12-24(25-16-41-22(3)42-17-25)13-26(33)32(45-47)21(2)49;1-20-10-11-28(36(38,39)40)44-33(20)45-34(52)27-14-35(37)18-43-29(50)9-7-5-4-6-8-23-12-24(25-15-41-22(3)42-16-25)13-26-31(21(2)49)46-48(32(23)26)17-30(51)47(27)19-35;1-20-9-10-28(36(37,38)39)44-33(20)45-34(51)27-13-35-14-29(35)48(27)31(50)18-47-32-22(7-5-3-4-6-8-30(49)43-19-35)11-23(12-25(32)26(15-40)46-47)24-16-41-21(2)42-17-24/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51);10-13,16-17,27,29H,5-9,14-15,18-19H2,1-4H3,(H,43,44,52);10-13,15-16,27H,4-9,14,17-19H2,1-3H3,(H,43,50)(H,44,45,52);3,5,9-12,16-17,27,29H,4,6-8,13-14,18-19H2,1-2H3,(H,43,49)(H,44,45,51)/t27-,28?,29+,34?,37-;27-,29+,36-;27-,35+;27-,29+,35-/m0000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 2896.94 g/mol, XLogP of 19.76, 15 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide;(5S,7R)-22-acetyl-7-fluoro-19-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-3,10-dioxo-1,4,9,23-tetrazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(1R,21R,24S)-15-acetyl-3-methyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide;(1R,22R,25S)-16-cyano-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 161352362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).