(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H32BrFN6O3 — CID 167316698

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316698) has the molecular formula C32H32BrFN6O3 and a molecular weight of 647.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 167316698
• Molecular Formula: C32H32BrFN6O3
• Molecular Weight: 647.55 g/mol
• Exact Mass: 646.17
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C(C)F)nc3)cc12
• InChI: InChI=1S/C32H32BrFN6O3/c1-16-6-7-26(33)37-29(16)38-31(43)24-10-32(5)11-25(32)40(24)27(42)15-39-14-23(19(4)41)22-9-20(8-17(2)28(22)39)21-12-35-30(18(3)34)36-13-21/h6-9,12-14,18,24-25H,10-11,15H2,1-5H3,(H,37,38,43)/t18?,24-,25+,32-/m0/s1
• InChIKey: VPAGIKXPEGSBHK-VMTFFRNGSA-N
• XLogP: 6.12
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316698) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C(C)F)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is VPAGIKXPEGSBHK-VMTFFRNGSA-N. The full InChI is InChI=1S/C32H32BrFN6O3/c1-16-6-7-26(33)37-29(16)38-31(43)24-10-32(5)11-25(32)40(24)27(42)15-39-14-23(19(4)41)22-9-20(8-17(2)28(22)39)21-12-35-30(18(3)34)36-13-21/h6-9,12-14,18,24-25H,10-11,15H2,1-5H3,(H,37,38,43)/t18?,24-,25+,32-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 647.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).