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,N-dimethylacetamide

C32H29F2N5O2 — CID 135339804

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,N-dimethylacetamide

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,N-dimethylacetamide (PubChem CID 135339804) has the molecular formula C32H29F2N5O2 and a molecular weight of 553.61 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,N-dimethylacetamide.

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,N-dimethylacetamide
• PubChem CID: 135339804
• Molecular Formula: C32H29F2N5O2
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.23
• 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,N-dimethylacetamide
• SMILES: CN(C)C(=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/C32H29F2N5O2/c1-37(2)31(40)17-38-10-9-19-11-25(27(34)15-30(19)38)23-7-5-20(32(41)39-22-6-8-29(39)28(36)14-22)12-24(23)18-3-4-21(16-35)26(33)13-18/h3-5,7,9-13,15,22,28-29H,6,8,14,17,36H2,1-2H3/t22-,28+,29+/m1/s1
• InChIKey: PWRMYNUXXSZKRU-YDTRGFDASA-N
• XLogP: 4.92
• TPSA: 95.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
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,N-dimethylacetamide?

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,N-dimethylacetamide (CID 135339804) 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,N-dimethylacetamide.

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,N-dimethylacetamide?

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,N-dimethylacetamide is CN(C)C(=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,N-dimethylacetamide?

The InChIKey is PWRMYNUXXSZKRU-YDTRGFDASA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-37(2)31(40)17-38-10-9-19-11-25(27(34)15-30(19)38)23-7-5-20(32(41)39-22-6-8-29(39)28(36)14-22)12-24(23)18-3-4-21(16-35)26(33)13-18/h3-5,7,9-13,15,22,28-29H,6,8,14,17,36H2,1-2H3/t22-,28+,29+/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,N-dimethylacetamide?

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,N-dimethylacetamide has a molecular weight of 553.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 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,N-dimethylacetamide is sourced from PubChem (CID 135339804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).