(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C101H121F2N15O11 — CID 167649117

IUPAC(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCC(F)(F)c4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H43N5O4.C33H37F2N5O4.C33H41N5O3/c1-6-28(42)27-16-35-13-11-30(43)34(4,5)12-9-7-8-10-23-14-24(25-18-36-22(3)37-19-25)15-26-32(21(2)41)38-39(33(23)26)20-31(44)40(27)29(35)17-35;1-4-27(43)26-14-32-11-9-23(42)8-6-5-7-10-33(34,35)25-13-21(22-16-36-20(3)37-17-22)12-24-30(19(2)41)38-39(31(24)25)18-29(44)40(26)28(32)15-32;1-4-28(40)27-16-33-13-11-9-7-5-6-8-10-12-23-14-24(25-18-34-22(3)35-19-25)15-26-31(21(2)39)36-37(32(23)26)20-30(41)38(27)29(33)17-33/h14-15,18-19,27,29H,6-13,16-17,20H2,1-5H3;12-13,16-17,26,28H,4-11,14-15,18H2,1-3H3;14-15,18-19,27,29H,4-13,16-17,20H2,1-3H3/t27-,29+,35-;26-,28+,32-;27-,29+,33-/m000/s1
InChIKeyQHVISCZGORWAGK-NZDCFLJBSA-N
MW1759.17 g/mol
LogP17.60
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167649117) has the molecular formula C101H121F2N15O11 and a molecular weight of 1759.17 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
PubChem CID167649117
Molecular FormulaC101H121F2N15O11
Molecular Weight1759.17 g/mol
Exact Mass1757.93
IUPAC Name(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCC(F)(F)c4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H43N5O4.C33H37F2N5O4.C33H41N5O3/c1-6-28(42)27-16-35-13-11-30(43)34(4,5)12-9-7-8-10-23-14-24(25-18-36-22(3)37-19-25)15-26-32(21(2)41)38-39(33(23)26)20-31(44)40(27)29(35)17-35;1-4-27(43)26-14-32-11-9-23(42)8-6-5-7-10-33(34,35)25-13-21(22-16-36-20(3)37-17-22)12-24-30(19(2)41)38-39(31(24)25)18-29(44)40(26)28(32)15-32;1-4-28(40)27-16-33-13-11-9-7-5-6-8-10-12-23-14-24(25-18-34-22(3)35-19-25)15-26-31(21(2)39)36-37(32(23)26)20-30(41)38(27)29(33)17-33/h14-15,18-19,27,29H,6-13,16-17,20H2,1-5H3;12-13,16-17,26,28H,4-11,14-15,18H2,1-3H3;14-15,18-19,27,29H,4-13,16-17,20H2,1-3H3/t27-,29+,35-;26-,28+,32-;27-,29+,33-/m000/s1
InChIKeyQHVISCZGORWAGK-NZDCFLJBSA-N
XLogP17.60
TPSA328.29 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.17
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one 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
(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
US11084800, Cpd No. 35
CID 135317582
US11084800, Cpd No. 583
CID 135317806
US11084800, Cpd No. 584
CID 135318154
US11084800, Cpd No. 559
CID 135318173
(1R,3S,5R)-2-(2-(3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-((E)-2-fluoro-3-phenylbut-2-en-1-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 135318198

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The IUPAC name of (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167649117) is (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The canonical SMILES for (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is CCC(=O)[C@@H]1C[C@]23CCC(=O)C(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCC(=O)CCCCCC(F)(F)c4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The InChIKey is QHVISCZGORWAGK-NZDCFLJBSA-N. The full InChI is InChI=1S/C35H43N5O4.C33H37F2N5O4.C33H41N5O3/c1-6-28(42)27-16-35-13-11-30(43)34(4,5)12-9-7-8-10-23-14-24(25-18-36-22(3)37-19-25)15-26-32(21(2)41)38-39(33(23)26)20-31(44)40(27)29(35)17-35;1-4-27(43)26-14-32-11-9-23(42)8-6-5-7-10-33(34,35)25-13-21(22-16-36-20(3)37-17-22)12-24-30(19(2)41)38-39(31(24)25)18-29(44)40(26)28(32)15-32;1-4-28(40)27-16-33-13-11-9-7-5-6-8-10-12-23-14-24(25-18-34-22(3)35-19-25)15-26-31(21(2)39)36-37(32(23)26)20-30(41)38(27)29(33)17-33/h14-15,18-19,27,29H,6-13,16-17,20H2,1-5H3;12-13,16-17,26,28H,4-11,14-15,18H2,1-3H3;14-15,18-19,27,29H,4-13,16-17,20H2,1-3H3/t27-,29+,35-;26-,28+,32-;27-,29+,33-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
(1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 1759.17 g/mol, XLogP of 17.60, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-10,10-difluoro-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).