N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide

C34H39FN4O2 — CID 67546886

About N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide

N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide (PubChem CID 67546886) has the molecular formula C34H39FN4O2 and a molecular weight of 554.71 g/mol. Its IUPAC name is N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide
• PubChem CID: 67546886
• Molecular Formula: C34H39FN4O2
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.31
• IUPAC Name: N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC2CC(C)(C)c3ccc(C(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)cc32)c(F)c1
• InChI: InChI=1S/C34H39FN4O2/c1-23-4-6-26(29(35)20-23)31(40)37-30-22-33(2,3)28-7-5-24(21-27(28)30)32(41)39-18-12-34(13-19-39)10-16-38(17-11-34)25-8-14-36-15-9-25/h4-9,14-15,20-21,30H,10-13,16-19,22H2,1-3H3,(H,37,40)
• InChIKey: ZSJQBSQPXJCYQZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide?

The IUPAC name of N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide (CID 67546886) is N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide.

What is the SMILES notation for N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide?

The canonical SMILES for N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NC2CC(C)(C)c3ccc(C(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)cc32)c(F)c1.

What is the InChIKey of N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide?

The InChIKey is ZSJQBSQPXJCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O2/c1-23-4-6-26(29(35)20-23)31(40)37-30-22-33(2,3)28-7-5-24(21-27(28)30)32(41)39-18-12-34(13-19-39)10-16-38(17-11-34)25-8-14-36-15-9-25/h4-9,14-15,20-21,30H,10-13,16-19,22H2,1-3H3,(H,37,40).

What are the key properties of N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide?

N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide has a molecular weight of 554.71 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 67546886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).