(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H37BrN10O3S — CID 166697070

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166697070) has the molecular formula C34H37BrN10O3S and a molecular weight of 745.71 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166697070
• Molecular Formula: C34H37BrN10O3S
• Molecular Weight: 745.71 g/mol
• Exact Mass: 744.20
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cc(S(C)(C)C)nn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H37BrN10O3S/c1-19-7-10-28(35)38-32(19)39-33(48)26-12-34(18-43-16-29(40-42-43)49(4,5)6)13-27(34)45(26)30(47)17-44-25-9-8-22(23-14-36-21(3)37-15-23)11-24(25)31(41-44)20(2)46/h7-11,14-16,26-27H,12-13,17-18H2,1-6H3,(H,38,39,48)/t26-,27+,34-/m0/s1
• InChIKey: GZHPFHVHYPVIHT-MZXMJASYSA-N
• XLogP: 4.81
• TPSA: 153.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166697070) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cn4cc(S(C)(C)C)nn4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is GZHPFHVHYPVIHT-MZXMJASYSA-N. The full InChI is InChI=1S/C34H37BrN10O3S/c1-19-7-10-28(35)38-32(19)39-33(48)26-12-34(18-43-16-29(40-42-43)49(4,5)6)13-27(34)45(26)30(47)17-44-25-9-8-22(23-14-36-21(3)37-15-23)11-24(25)31(41-44)20(2)46/h7-11,14-16,26-27H,12-13,17-18H2,1-6H3,(H,38,39,48)/t26-,27+,34-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 745.71 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[4-(trimethyl-λ4-sulfanyl)triazol-1-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166697070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).