(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

C30H26BrF3N8O3 — CID 167213331

About (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (PubChem CID 167213331) has the molecular formula C30H26BrF3N8O3 and a molecular weight of 683.49 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
• PubChem CID: 167213331
• Molecular Formula: C30H26BrF3N8O3
• Molecular Weight: 683.49 g/mol
• Exact Mass: 682.13
• IUPAC Name: (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C=C[C@@H]23)c2c(C(F)(F)F)nc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H26BrF3N8O3/c1-14-5-6-22(31)38-27(14)39-28(45)20-10-29(4)8-7-21(29)42(20)23(44)13-41-25-18(24(40-41)15(2)43)9-19(37-26(25)30(32,33)34)17-11-35-16(3)36-12-17/h5-9,11-12,20-21H,10,13H2,1-4H3,(H,38,39,45)/t20-,21+,29+/m0/s1
• InChIKey: ANAZRFBZPNXATH-BNJCFXFUSA-N
• XLogP: 5.07
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide (CID 167213331) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide.

What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C=C[C@@H]23)c2c(C(F)(F)F)nc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

The InChIKey is ANAZRFBZPNXATH-BNJCFXFUSA-N. The full InChI is InChI=1S/C30H26BrF3N8O3/c1-14-5-6-22(31)38-27(14)39-28(45)20-10-29(4)8-7-21(29)42(20)23(44)13-41-25-18(24(40-41)15(2)43)9-19(37-26(25)30(32,33)34)17-11-35-16(3)36-12-17/h5-9,11-12,20-21H,10,13H2,1-4H3,(H,38,39,45)/t20-,21+,29+/m0/s1.

What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide?

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide has a molecular weight of 683.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide is sourced from PubChem (CID 167213331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).