(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide

C150H161F12N33O16 — CID 158741873

IUPAC(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)CC[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)C[C@]4(C[C@@H]24)CN(C)C(=O)CCCCCC3)cn1
InChIInChI=1S/2C38H41F3N8O4.C37H40F3N9O4.C37H39F3N8O4/c1-21-11-12-31(38(39,40)41)45-27(21)14-30(51)29-15-37-16-32(37)49(29)34(53)19-48-36-25(35(46-48)22(2)50)13-28(24-17-42-23(3)43-18-24)44-26(36)9-7-5-6-8-10-33(52)47(4)20-37;1-21-10-11-30(38(39,40)41)45-27(21)14-29(50)28-15-37-16-31(37)49(28)33(52)19-48-35-23(8-6-4-5-7-9-32(51)47(3)20-37)12-24(25-17-43-22(2)44-18-25)13-26(35)34(46-48)36(42)53;1-20-10-11-29(37(38,39)40)45-25(20)13-28(50)27-14-36-15-30(36)49(27)32(52)18-48-34-23(33(46-48)35(41)53)12-26(22-16-42-21(2)43-17-22)44-24(34)8-6-4-5-7-9-31(51)47(3)19-36;1-20-9-10-30(37(38,39)40)45-26(20)14-29(50)28-15-36-12-11-23(49)7-5-3-4-6-8-25-34-24(13-27(44-25)22-17-42-21(2)43-18-22)33(35(41)52)46-47(34)19-32(51)48(28)31(36)16-36/h11-13,17-18,29,32H,5-10,14-16,19-20H2,1-4H3;10-13,17-18,28,31H,4-9,14-16,19-20H2,1-3H3,(H2,42,53);10-12,16-17,27,30H,4-9,13-15,18-19H2,1-3H3,(H2,41,53);9-10,13,17-18,28,31H,3-8,11-12,14-16,19H2,1-2H3,(H2,41,52)/t29-,32+,37-;28-,31+,37-;27-,30+,36-;28-,31+,36-/m0000/s1
InChIKeyIMJYUEPOQCTGPT-NVQPGWGHSA-N
MW2910.13 g/mol
LogP19.22
Rot. Bonds20

About (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide

(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide (PubChem CID 158741873) has the molecular formula C150H161F12N33O16 and a molecular weight of 2910.13 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide
PubChem CID158741873
Molecular FormulaC150H161F12N33O16
Molecular Weight2910.13 g/mol
Exact Mass2908.26
IUPAC Name(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide
SMILESCC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)CC[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)C[C@]4(C[C@@H]24)CN(C)C(=O)CCCCCC3)cn1
InChIInChI=1S/2C38H41F3N8O4.C37H40F3N9O4.C37H39F3N8O4/c1-21-11-12-31(38(39,40)41)45-27(21)14-30(51)29-15-37-16-32(37)49(29)34(53)19-48-36-25(35(46-48)22(2)50)13-28(24-17-42-23(3)43-18-24)44-26(36)9-7-5-6-8-10-33(52)47(4)20-37;1-21-10-11-30(38(39,40)41)45-27(21)14-29(50)28-15-37-16-31(37)49(28)33(52)19-48-35-23(8-6-4-5-7-9-32(51)47(3)20-37)12-24(25-17-43-22(2)44-18-25)13-26(35)34(46-48)36(42)53;1-20-10-11-29(37(38,39)40)45-25(20)13-28(50)27-14-36-15-30(36)49(27)32(52)18-48-34-23(33(46-48)35(41)53)12-26(22-16-42-21(2)43-17-22)44-24(34)8-6-4-5-7-9-31(51)47(3)19-36;1-20-9-10-30(37(38,39)40)45-26(20)14-29(50)28-15-36-12-11-23(49)7-5-3-4-6-8-25-34-24(13-27(44-25)22-17-42-21(2)43-18-22)33(35(41)52)46-47(34)19-32(51)48(28)31(36)16-36/h11-13,17-18,29,32H,5-10,14-16,19-20H2,1-4H3;10-13,17-18,28,31H,4-9,14-16,19-20H2,1-3H3,(H2,42,53);10-12,16-17,27,30H,4-9,13-15,18-19H2,1-3H3,(H2,41,53);9-10,13,17-18,28,31H,3-8,11-12,14-16,19H2,1-2H3,(H2,41,52)/t29-,32+,37-;28-,31+,37-;27-,30+,36-;28-,31+,36-/m0000/s1
InChIKeyIMJYUEPOQCTGPT-NVQPGWGHSA-N
XLogP19.22
TPSA638.49 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002910.13
LogP ≤ 519.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Analyze (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10822352, Comp No. 640
CID 126642807
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126642897
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(1-(2,2,2-1H-pyrazol-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643032
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(2,2,2-trifluoroethyl) pyrrolidin-3-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643098
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-((R)-3-fluoro-4-methylpent-3-en-2-yl)-5-methyl-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643110
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl) pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 126643128
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(2-fluoro-3-methylbut-2-en-1-yl)-5-methyl-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643177
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-5-methyl-N-(6-(trifluoromethyl) pyridin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643253
(1R,3S,5R)-2-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-((S)-3-fluoro-4-methylpent-3-en-2-yl)-5-methyl-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643306
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl) pyridin-2-yl)pyrrolidine-2-carboxamide
CID 126643335
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethyl) pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 126643379
US11084800, Cpd No. 35
CID 135317582

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide (CID 158741873) is (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide is CC(=O)c1nn2c3c(nc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)N(C)C[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)CC[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c(C(N)=O)nn4c3c(n2)CCCCCCC(=O)N(C)C[C@@]23C[C@@H](C(=O)Cc5nc(C(F)(F)F)ccc5C)N(C(=O)C4)[C@@H]2C3)cn1.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)C[C@]4(C[C@@H]24)CN(C)C(=O)CCCCCC3)cn1.
What is the InChIKey of (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide?
The InChIKey is IMJYUEPOQCTGPT-NVQPGWGHSA-N. The full InChI is InChI=1S/2C38H41F3N8O4.C37H40F3N9O4.C37H39F3N8O4/c1-21-11-12-31(38(39,40)41)45-27(21)14-30(51)29-15-37-16-32(37)49(29)34(53)19-48-36-25(35(46-48)22(2)50)13-28(24-17-42-23(3)43-18-24)44-26(36)9-7-5-6-8-10-33(52)47(4)20-37;1-21-10-11-30(38(39,40)41)45-27(21)14-29(50)28-15-37-16-31(37)49(28)33(52)19-48-35-23(8-6-4-5-7-9-32(51)47(3)20-37)12-24(25-17-43-22(2)44-18-25)13-26(35)34(46-48)36(42)53;1-20-10-11-29(37(38,39)40)45-25(20)13-28(50)27-14-36-15-30(36)49(27)32(52)18-48-34-23(33(46-48)35(41)53)12-26(22-16-42-21(2)43-17-22)44-24(34)8-6-4-5-7-9-31(51)47(3)19-36;1-20-9-10-30(37(38,39)40)45-26(20)14-29(50)28-15-36-12-11-23(49)7-5-3-4-6-8-25-34-24(13-27(44-25)22-17-42-21(2)43-18-22)33(35(41)52)46-47(34)19-32(51)48(28)31(36)16-36/h11-13,17-18,29,32H,5-10,14-16,19-20H2,1-4H3;10-13,17-18,28,31H,4-9,14-16,19-20H2,1-3H3,(H2,42,53);10-12,16-17,27,30H,4-9,13-15,18-19H2,1-3H3,(H2,41,53);9-10,13,17-18,28,31H,3-8,11-12,14-16,19H2,1-2H3,(H2,41,52)/t29-,32+,37-;28-,31+,37-;27-,30+,36-;28-,31+,36-/m0000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide?
(1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide has a molecular weight of 2910.13 g/mol, XLogP of 19.22, 20 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,12,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-3-methyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-12,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-16-carboxamide is sourced from PubChem (CID 158741873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).