(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C105H123BrF3N13O12 — CID 167563533

IUPAC(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)c(F)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CNCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H42BrFN4O4.C35H40F2N4O4.C34H41N5O4/c1-20-13-23-9-7-6-8-11-35(4,5)30(45)10-12-36-17-27(28(44)16-26-21(2)15-25(38)34(37)39-26)42(29(36)18-36)31(46)19-41-33(23)24(14-20)32(40-41)22(3)43;1-20-14-25-32(23(4)42)39-40-19-31(45)41-28(29(44)16-27-21(2)9-10-22(3)38-27)17-34(18-30(34)41)13-11-24(43)8-6-5-7-12-35(36,37)26(15-20)33(25)40;1-20-13-24-18-35-12-6-5-7-25(41)10-11-34-16-28(29(42)15-27-21(2)8-9-22(3)36-27)39(30(34)17-34)31(43)19-38-33(24)26(14-20)32(37-38)23(4)40/h13-15,27,29H,6-12,16-19H2,1-5H3;9-10,14-15,28,30H,5-8,11-13,16-19H2,1-4H3;8-9,13-14,28,30,35H,5-7,10-12,15-19H2,1-4H3/t27-,29+,36-;2*28-,30+,34-/m000/s1
InChIKeyDZBOJDNHIABIAT-OICFIAGDSA-N
MW1896.12 g/mol
LogP17.30
Rot. Bonds12

About (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167563533) has the molecular formula C105H123BrF3N13O12 and a molecular weight of 1896.12 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
PubChem CID167563533
Molecular FormulaC105H123BrF3N13O12
Molecular Weight1896.12 g/mol
Exact Mass1893.85
IUPAC Name(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)c(F)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CNCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H42BrFN4O4.C35H40F2N4O4.C34H41N5O4/c1-20-13-23-9-7-6-8-11-35(4,5)30(45)10-12-36-17-27(28(44)16-26-21(2)15-25(38)34(37)39-26)42(29(36)18-36)31(46)19-41-33(23)24(14-20)32(40-41)22(3)43;1-20-14-25-32(23(4)42)39-40-19-31(45)41-28(29(44)16-27-21(2)9-10-22(3)38-27)17-34(18-30(34)41)13-11-24(43)8-6-5-7-12-35(36,37)26(15-20)33(25)40;1-20-13-24-18-35-12-6-5-7-25(41)10-11-34-16-28(29(42)15-27-21(2)8-9-22(3)36-27)39(30(34)17-34)31(43)19-38-33(24)26(14-20)32(37-38)23(4)40/h13-15,27,29H,6-12,16-19H2,1-5H3;9-10,14-15,28,30H,5-8,11-13,16-19H2,1-4H3;8-9,13-14,28,30,35H,5-7,10-12,15-19H2,1-4H3/t27-,29+,36-;2*28-,30+,34-/m000/s1
InChIKeyDZBOJDNHIABIAT-OICFIAGDSA-N
XLogP17.30
TPSA318.72 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.12
LogP ≤ 517.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The IUPAC name of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167563533) is (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The canonical SMILES for (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CC(=O)c1nn2c3c(cc(C)cc13)C(F)(F)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CCCCCC(C)(C)C(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(Br)c(F)cc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(C)cc13)CNCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
The InChIKey is DZBOJDNHIABIAT-OICFIAGDSA-N. The full InChI is InChI=1S/C36H42BrFN4O4.C35H40F2N4O4.C34H41N5O4/c1-20-13-23-9-7-6-8-11-35(4,5)30(45)10-12-36-17-27(28(44)16-26-21(2)15-25(38)34(37)39-26)42(29(36)18-36)31(46)19-41-33(23)24(14-20)32(40-41)22(3)43;1-20-14-25-32(23(4)42)39-40-19-31(45)41-28(29(44)16-27-21(2)9-10-22(3)38-27)17-34(18-30(34)41)13-11-24(43)8-6-5-7-12-35(36,37)26(15-20)33(25)40;1-20-13-24-18-35-12-6-5-7-25(41)10-11-34-16-28(29(42)15-27-21(2)8-9-22(3)36-27)39(30(34)17-34)31(43)19-38-33(24)26(14-20)32(37-38)23(4)40/h13-15,27,29H,6-12,16-19H2,1-5H3;9-10,14-15,28,30H,5-8,11-13,16-19H2,1-4H3;8-9,13-14,28,30,35H,5-7,10-12,15-19H2,1-4H3/t27-,29+,36-;2*28-,30+,34-/m000/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?
(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 1896.12 g/mol, XLogP of 17.30, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-5,5,13-trimethyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-10,10-difluoro-13-methyl-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-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167563533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).