2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide

C31H27F2N5O2 — CID 135339692

About 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide (PubChem CID 135339692) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide
• PubChem CID: 135339692
• Molecular Formula: C31H27F2N5O2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.21
• IUPAC Name: 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide
• SMILES: CNC(=O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C31H27F2N5O2/c1-36-30(39)16-37-9-8-18-10-24(26(33)14-29(18)37)22-6-4-19(31(40)38-21-5-7-28(38)27(35)13-21)11-23(22)17-2-3-20(15-34)25(32)12-17/h2-4,6,8-12,14,21,27-28H,5,7,13,16,35H2,1H3,(H,36,39)/t21-,27+,28+/m1/s1
• InChIKey: RHHNGFAHEIXDQG-MHWRTBLVSA-N
• XLogP: 4.58
• TPSA: 104.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide?

The IUPAC name of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide (CID 135339692) is 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide is CNC(=O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.

What is the InChIKey of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide?

The InChIKey is RHHNGFAHEIXDQG-MHWRTBLVSA-N. The full InChI is InChI=1S/C31H27F2N5O2/c1-36-30(39)16-37-9-8-18-10-24(26(33)14-29(18)37)22-6-4-19(31(40)38-21-5-7-28(38)27(35)13-21)11-23(22)17-2-3-20(15-34)25(32)12-17/h2-4,6,8-12,14,21,27-28H,5,7,13,16,35H2,1H3,(H,36,39)/t21-,27+,28+/m1/s1.

What are the key properties of 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide?

2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide has a molecular weight of 539.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-6-fluoroindol-1-yl]-N-methylacetamide is sourced from PubChem (CID 135339692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).