(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-tetraen-20-one;(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

C102H127F2N15O10 — CID 167645174

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-tetraen-20-one;(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@]23CCCC(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(F)(F)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H45N5O3.C34H43N5O4.C33H39F2N5O3/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;1-4-27(42)26-15-32-10-8-12-33(34,35)11-7-5-6-9-22-13-23(24-17-36-21(3)37-18-24)14-25-30(20(2)41)38-39(31(22)25)19-29(43)40(26)28(32)16-32/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;13-14,17-18,26,28H,4-12,15-16,19H2,1-3H3/t28-,30+,35-;26-,29-;26-,28+,32-/m000/s1
InChIKeyPTLWOTQPWXEJNL-ZCJDROCFSA-N
MW1761.23 g/mol
LogP18.61
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-tetraen-20-one;(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-tetraen-20-one;(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 167645174) has the molecular formula C102H127F2N15O10 and a molecular weight of 1761.23 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-tetraen-20-one;(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-tetraen-20-one;(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 CID167645174
Molecular FormulaC102H127F2N15O10
Molecular Weight1761.23 g/mol
Exact Mass1759.99
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-tetraen-20-one;(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@]23CCCC(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(F)(F)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H45N5O3.C34H43N5O4.C33H39F2N5O3/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;1-4-27(42)26-15-32-10-8-12-33(34,35)11-7-5-6-9-22-13-23(24-17-36-21(3)37-18-24)14-25-30(20(2)41)38-39(31(22)25)19-29(43)40(26)28(32)16-32/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;13-14,17-18,26,28H,4-12,15-16,19H2,1-3H3/t28-,30+,35-;26-,29-;26-,28+,32-/m000/s1
InChIKeyPTLWOTQPWXEJNL-ZCJDROCFSA-N
XLogP18.61
TPSA311.22 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001761.23
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one;(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 167645174) 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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one;(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@]23CCCC(C)(C)CCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CCCC(F)(F)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-tetraen-20-one;(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 PTLWOTQPWXEJNL-ZCJDROCFSA-N. The full InChI is InChI=1S/C35H45N5O3.C34H43N5O4.C33H39F2N5O3/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;1-4-27(42)26-15-32-10-8-12-33(34,35)11-7-5-6-9-22-13-23(24-17-36-21(3)37-18-24)14-25-30(20(2)41)38-39(31(22)25)19-29(43)40(26)28(32)16-32/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;13-14,17-18,26,28H,4-12,15-16,19H2,1-3H3/t28-,30+,35-;26-,29-;26-,28+,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-tetraen-20-one;(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-tetraen-20-one;(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 1761.23 g/mol, XLogP of 18.61, 12 rotatable bonds, 0 hydrogen bond donors, and 22 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-tetraen-20-one;(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 167645174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).