2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide

C32H35FN4O3 — CID 66700581

About 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide

2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700581) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 66700581
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: COc1ccc(C(=O)NC2CCc3ccc(C(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)cc32)c(F)c1
• InChI: InChI=1S/C32H35FN4O3/c1-40-25-5-6-26(28(33)21-25)30(38)35-29-7-4-22-2-3-23(20-27(22)29)31(39)37-18-12-32(13-19-37)10-16-36(17-11-32)24-8-14-34-15-9-24/h2-3,5-6,8-9,14-15,20-21,29H,4,7,10-13,16-19H2,1H3,(H,35,38)
• InChIKey: SWNFABIJBOPMJG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?

The IUPAC name of 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700581) is 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide.

What is the SMILES notation for 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?

The canonical SMILES for 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide is COc1ccc(C(=O)NC2CCc3ccc(C(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)cc32)c(F)c1.

What is the InChIKey of 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?

The InChIKey is SWNFABIJBOPMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-40-25-5-6-26(28(33)21-25)30(38)35-29-7-4-22-2-3-23(20-27(22)29)31(39)37-18-12-32(13-19-37)10-16-36(17-11-32)24-8-14-34-15-9-24/h2-3,5-6,8-9,14-15,20-21,29H,4,7,10-13,16-19H2,1H3,(H,35,38).

What are the key properties of 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?

2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-methoxy-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).