(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C31H31BrN6O3 — CID 167316544

About (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 167316544) has the molecular formula C31H31BrN6O3 and a molecular weight of 615.53 g/mol. Its IUPAC name is (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 167316544
• Molecular Formula: C31H31BrN6O3
• Molecular Weight: 615.53 g/mol
• Exact Mass: 614.16
• IUPAC Name: (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H31BrN6O3/c1-16-5-8-26(32)35-30(16)36-31(41)29-20-6-7-23(10-20)38(29)27(40)15-37-14-25(18(3)39)24-11-21(9-17(2)28(24)37)22-12-33-19(4)34-13-22/h5,8-9,11-14,20,23,29H,6-7,10,15H2,1-4H3,(H,35,36,41)/t20?,23?,29-/m0/s1
• InChIKey: XXEXEXLMWLECQI-YQSZGZFYSA-N
• XLogP: 5.40
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.53
LogP ≤ 5	5.40
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 (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 167316544) is (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1cn(CC(=O)N2C3CCC(C3)[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is XXEXEXLMWLECQI-YQSZGZFYSA-N. The full InChI is InChI=1S/C31H31BrN6O3/c1-16-5-8-26(32)35-30(16)36-31(41)29-20-6-7-23(10-20)38(29)27(40)15-37-14-25(18(3)39)24-11-21(9-17(2)28(24)37)22-12-33-19(4)34-13-22/h5,8-9,11-14,20,23,29H,6-7,10,15H2,1-4H3,(H,35,36,41)/t20?,23?,29-/m0/s1.

What are the key properties of (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 615.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 167316544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).