(1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H21BrFN7O3 — CID 166518146

About (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166518146) has the molecular formula C24H21BrFN7O3 and a molecular weight of 554.38 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 166518146
• Molecular Formula: C24H21BrFN7O3
• Molecular Weight: 554.38 g/mol
• Exact Mass: 553.09
• IUPAC Name: (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COc1cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cc1F
• InChI: InChI=1S/C24H21BrFN7O3/c1-36-17-7-12-15(8-13(17)26)32(23-21(12)22(27)28-10-29-23)9-20(34)33-14-5-11(14)6-16(33)24(35)31-19-4-2-3-18(25)30-19/h2-4,7-8,10-11,14,16H,5-6,9H2,1H3,(H2,27,28,29)(H,30,31,35)/t11-,14-,16+/m1/s1
• InChIKey: MDNAWDFWRZXOPI-XFJVYGCCSA-N
• XLogP: 3.10
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166518146) is (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1cc2c3c(N)ncnc3n(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(Br)n3)c2cc1F.

What is the InChIKey of (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is MDNAWDFWRZXOPI-XFJVYGCCSA-N. The full InChI is InChI=1S/C24H21BrFN7O3/c1-36-17-7-12-15(8-13(17)26)32(23-21(12)22(27)28-10-29-23)9-20(34)33-14-5-11(14)6-16(33)24(35)31-19-4-2-3-18(25)30-19/h2-4,7-8,10-11,14,16H,5-6,9H2,1H3,(H2,27,28,29)(H,30,31,35)/t11-,14-,16+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 554.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(4-amino-7-fluoro-6-methoxypyrimido[4,5-b]indol-9-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166518146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).