(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

C37H40BrFN6O4 — CID 157362590

About (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (PubChem CID 157362590) has the molecular formula C37H40BrFN6O4 and a molecular weight of 731.67 g/mol. Its IUPAC name is (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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: (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
• PubChem CID: 157362590
• Molecular Formula: C37H40BrFN6O4
• Molecular Weight: 731.67 g/mol
• Exact Mass: 730.23
• IUPAC Name: (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(Br)ccc3C)N(C1)C(=O)C2
• InChI: InChI=1S/C37H40BrFN6O4/c1-22-10-11-33(38)42-30(22)16-32(48)31-17-37(39)13-12-28(47)9-7-5-4-6-8-25-14-26(27-18-40-24(3)41-19-27)15-29-35(23(2)46)43-45(36(25)29)20-34(49)44(31)21-37/h10-11,14-15,18-19,31H,4-9,12-13,16-17,20-21H2,1-3H3/t31-,37+/m0/s1
• InChIKey: BIUQWWXNHCAYFR-DWEWYUIOSA-N
• XLogP: 6.45
• TPSA: 128.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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 (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (CID 157362590) is (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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 (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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 (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(Br)ccc3C)N(C1)C(=O)C2.

What is the InChIKey of (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?

The InChIKey is BIUQWWXNHCAYFR-DWEWYUIOSA-N. The full InChI is InChI=1S/C37H40BrFN6O4/c1-22-10-11-33(38)42-30(22)16-32(48)31-17-37(39)13-12-28(47)9-7-5-4-6-8-25-14-26(27-18-40-24(3)41-19-27)15-29-35(23(2)46)43-45(36(25)29)20-34(49)44(31)21-37/h10-11,14-15,18-19,31H,4-9,12-13,16-17,20-21H2,1-3H3/t31-,37+/m0/s1.

What are the key properties of (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?

(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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 731.67 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-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 157362590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).