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

C36H38BrFN8O4 — CID 153306580

IUPAC(1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(C)c(F)c(Br)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H38BrFN8O4/c1-19-10-28(42-34(37)31(19)38)43-35(50)26-13-36-14-27(36)46(26)30(49)17-45-33-22(8-6-4-5-7-9-29(48)41-18-36)11-23(24-15-39-21(3)40-16-24)12-25(33)32(44-45)20(2)47/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,41,48)(H,42,43,50)/t26-,27+,36-/m0/s1
InChIKeyKRAULWGIWSBOCR-QYKOWSPFSA-N
MW745.65 g/mol
LogP5.23
Rot. Bonds4

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

(1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153306580) has the molecular formula C36H38BrFN8O4 and a molecular weight of 745.65 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID153306580
Molecular FormulaC36H38BrFN8O4
Molecular Weight745.65 g/mol
Exact Mass744.22
IUPAC Name(1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(C)c(F)c(Br)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C36H38BrFN8O4/c1-19-10-28(42-34(37)31(19)38)43-35(50)26-13-36-14-27(36)46(26)30(49)17-45-33-22(8-6-4-5-7-9-29(48)41-18-36)11-23(24-15-39-21(3)40-16-24)12-25(33)32(44-45)20(2)47/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,41,48)(H,42,43,50)/t26-,27+,36-/m0/s1
InChIKeyKRAULWGIWSBOCR-QYKOWSPFSA-N
XLogP5.23
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306580) is (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(C)c(F)c(Br)n4)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is KRAULWGIWSBOCR-QYKOWSPFSA-N. The full InChI is InChI=1S/C36H38BrFN8O4/c1-19-10-28(42-34(37)31(19)38)43-35(50)26-13-36-14-27(36)46(26)30(49)17-45-33-22(8-6-4-5-7-9-29(48)41-18-36)11-23(24-15-39-21(3)40-16-24)12-25(33)32(44-45)20(2)47/h10-12,15-16,26-27H,4-9,13-14,17-18H2,1-3H3,(H,41,48)(H,42,43,50)/t26-,27+,36-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 745.65 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153306580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).