(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

C102H125F2N15O11 — CID 167587588

IUPAC(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCCC(=O)[C@@H]1C[C@H]2CN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(c31)CCCCCCC(=O)CC2(C)C.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(F)(F)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H45N5O3.C34H43N5O4.C33H37F2N5O4/c1-6-29(42)28-17-35-14-10-13-34(4,5)12-9-7-8-11-24-15-25(26-19-36-23(3)37-20-26)16-27-32(22(2)41)38-39(33(24)27)21-31(43)40(28)30(35)18-35;1-6-30(42)29-15-26-19-38(29)31(43)20-39-33-23(11-9-7-8-10-12-27(41)16-34(26,4)5)13-24(25-17-35-22(3)36-18-25)14-28(33)32(37-39)21(2)40;1-4-26(42)25-14-32-11-9-28(43)33(34,35)10-7-5-6-8-21-12-22(23-16-36-20(3)37-17-23)13-24-30(19(2)41)38-39(31(21)24)18-29(44)40(25)27(32)15-32/h15-16,19-20,28,30H,6-14,17-18,21H2,1-5H3;13-14,17-18,26,29H,6-12,15-16,19-20H2,1-5H3;12-13,16-17,25,27H,4-11,14-15,18H2,1-3H3/t28-,30+,35-;26-,29-;25-,27+,32-/m000/s1
InChIKeyHZQKLYVZYBCFOD-URZBPZKLSA-N
MW1775.21 g/mol
LogP17.79
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (PubChem CID 167587588) has the molecular formula C102H125F2N15O11 and a molecular weight of 1775.21 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
PubChem CID167587588
Molecular FormulaC102H125F2N15O11
Molecular Weight1775.21 g/mol
Exact Mass1773.97
IUPAC Name(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCCC(=O)[C@@H]1C[C@H]2CN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(c31)CCCCCCC(=O)CC2(C)C.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(F)(F)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H45N5O3.C34H43N5O4.C33H37F2N5O4/c1-6-29(42)28-17-35-14-10-13-34(4,5)12-9-7-8-11-24-15-25(26-19-36-23(3)37-20-26)16-27-32(22(2)41)38-39(33(24)27)21-31(43)40(28)30(35)18-35;1-6-30(42)29-15-26-19-38(29)31(43)20-39-33-23(11-9-7-8-10-12-27(41)16-34(26,4)5)13-24(25-17-35-22(3)36-18-25)14-28(33)32(37-39)21(2)40;1-4-26(42)25-14-32-11-9-28(43)33(34,35)10-7-5-6-8-21-12-22(23-16-36-20(3)37-17-23)13-24-30(19(2)41)38-39(31(21)24)18-29(44)40(25)27(32)15-32/h15-16,19-20,28,30H,6-14,17-18,21H2,1-5H3;13-14,17-18,26,29H,6-12,15-16,19-20H2,1-5H3;12-13,16-17,25,27H,4-11,14-15,18H2,1-3H3/t28-,30+,35-;26-,29-;25-,27+,32-/m000/s1
InChIKeyHZQKLYVZYBCFOD-URZBPZKLSA-N
XLogP17.79
TPSA328.29 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.21
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione with MolForge

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Related Compounds

(1R,2S,5S)-3-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)-3-azabicyclo[3.1.0] hexane-2-carboxamide
CID 126642790
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-((Z)-2-fluoro-3-phenylbut-2-en-1-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643085
(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-((E)-2-fluoro-3-phenylbut-2-en-1-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126643194
(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
US11084800, Cpd No. 35
CID 135317582
US11084800, Cpd No. 583
CID 135317806
US11084800, Cpd No. 584
CID 135318154
US11084800, Cpd No. 559
CID 135318173

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (CID 167587588) is (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is CCC(=O)[C@@H]1C[C@H]2CN1C(=O)Cn1nc(C(C)=O)c3cc(-c4cnc(C)nc4)cc(c31)CCCCCCC(=O)CC2(C)C.CCC(=O)[C@@H]1C[C@]23CCC(=O)C(F)(F)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(C)(C)CCCCCc4cc(-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-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The InChIKey is HZQKLYVZYBCFOD-URZBPZKLSA-N. The full InChI is InChI=1S/C35H45N5O3.C34H43N5O4.C33H37F2N5O4/c1-6-29(42)28-17-35-14-10-13-34(4,5)12-9-7-8-11-24-15-25(26-19-36-23(3)37-20-26)16-27-32(22(2)41)38-39(33(24)27)21-31(43)40(28)30(35)18-35;1-6-30(42)29-15-26-19-38(29)31(43)20-39-33-23(11-9-7-8-10-12-27(41)16-34(26,4)5)13-24(25-17-35-22(3)36-18-25)14-28(33)32(37-39)21(2)40;1-4-26(42)25-14-32-11-9-28(43)33(34,35)10-7-5-6-8-21-12-22(23-16-36-20(3)37-17-23)13-24-30(19(2)41)38-39(31(21)24)18-29(44)40(25)27(32)15-32/h15-16,19-20,28,30H,6-14,17-18,21H2,1-5H3;13-14,17-18,26,29H,6-12,15-16,19-20H2,1-5H3;12-13,16-17,25,27H,4-11,14-15,18H2,1-3H3/t28-,30+,35-;26-,29-;25-,27+,32-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
(1R,22R,25S)-16-acetyl-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione has a molecular weight of 1775.21 g/mol, XLogP of 17.79, 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-5,5-difluoro-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-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-tetraen-20-one;(5S,7R)-22-acetyl-8,8-dimethyl-19-(2-methylpyrimidin-5-yl)-5-propanoyl-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is sourced from PubChem (CID 167587588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).