6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide

C29H38F2N4O2 — CID 166932335

About 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide

6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 166932335) has the molecular formula C29H38F2N4O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 166932335
• Molecular Formula: C29H38F2N4O2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide
• SMILES: CC1CC2CC(CC(C)(C(=O)Nc3ccncc3)C2)C1C(N)CNC(=O)C(C)(C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H38F2N4O2/c1-17-11-18-12-19(15-29(4,14-18)27(37)35-21-7-9-33-10-8-21)25(17)24(32)16-34-26(36)28(2,3)20-5-6-22(30)23(31)13-20/h5-10,13,17-19,24-25H,11-12,14-16,32H2,1-4H3,(H,34,36)(H,33,35,37)
• InChIKey: AKYAGYLDOBOGKM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide (CID 166932335) is 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide is CC1CC2CC(CC(C)(C(=O)Nc3ccncc3)C2)C1C(N)CNC(=O)C(C)(C)c1ccc(F)c(F)c1.

What is the InChIKey of 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is AKYAGYLDOBOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O2/c1-17-11-18-12-19(15-29(4,14-18)27(37)35-21-7-9-33-10-8-21)25(17)24(32)16-34-26(36)28(2,3)20-5-6-22(30)23(31)13-20/h5-10,13,17-19,24-25H,11-12,14-16,32H2,1-4H3,(H,34,36)(H,33,35,37).

What are the key properties of 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide?

6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-amino-2-[[2-(3,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-3,7-dimethyl-N-pyridin-4-ylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 166932335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).