4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde

C24H21F5N6O2 — CID 162778547

About 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde

4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde (PubChem CID 162778547) has the molecular formula C24H21F5N6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde
• PubChem CID: 162778547
• Molecular Formula: C24H21F5N6O2
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde
• SMILES: O=Cc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)cc(-n2cc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C24H21F5N6O2/c25-17-4-3-16(10-18(17)26)35-22(37)2-1-5-23(35)6-8-33(9-7-23)20-11-21(32-19(14-36)31-20)34-13-15(12-30-34)24(27,28)29/h3-4,10-14H,1-2,5-9H2
• InChIKey: VIHBCHHRRRYGPD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde?

The IUPAC name of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde (CID 162778547) is 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde.

What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde?

The canonical SMILES for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde is O=Cc1nc(N2CCC3(CCCC(=O)N3c3ccc(F)c(F)c3)CC2)cc(-n2cc(C(F)(F)F)cn2)n1.

What is the InChIKey of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde?

The InChIKey is VIHBCHHRRRYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O2/c25-17-4-3-16(10-18(17)26)35-22(37)2-1-5-23(35)6-8-33(9-7-23)20-11-21(32-19(14-36)31-20)34-13-15(12-30-34)24(27,28)29/h3-4,10-14H,1-2,5-9H2.

What are the key properties of 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde?

4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde has a molecular weight of 520.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3,4-difluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undecan-9-yl]-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 162778547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).