4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile

C27H25F3N4O3 — CID 167634788

About 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile

4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile (PubChem CID 167634788) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
• PubChem CID: 167634788
• Molecular Formula: C27H25F3N4O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
• SMILES: CC(F)(F)c1ccc(CN2C(=O)CN(c3ccc(C#N)cc3F)C(=O)C23CC(C(=O)N2CCC2)C3)cc1
• InChI: InChI=1S/C27H25F3N4O3/c1-26(29,30)20-6-3-17(4-7-20)15-34-23(35)16-33(22-8-5-18(14-31)11-21(22)28)25(37)27(34)12-19(13-27)24(36)32-9-2-10-32/h3-8,11,19H,2,9-10,12-13,15-16H2,1H3
• InChIKey: OHXMFHUZVZDKCI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile (CID 167634788) is 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile is CC(F)(F)c1ccc(CN2C(=O)CN(c3ccc(C#N)cc3F)C(=O)C23CC(C(=O)N2CCC2)C3)cc1.

What is the InChIKey of 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?

The InChIKey is OHXMFHUZVZDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-26(29,30)20-6-3-17(4-7-20)15-34-23(35)16-33(22-8-5-18(14-31)11-21(22)28)25(37)27(34)12-19(13-27)24(36)32-9-2-10-32/h3-8,11,19H,2,9-10,12-13,15-16H2,1H3.

What are the key properties of 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile?

4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile has a molecular weight of 510.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 167634788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).