7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane

C25H30F2N4OS — CID 118040846

About 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane

7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane (PubChem CID 118040846) has the molecular formula C25H30F2N4OS and a molecular weight of 472.61 g/mol. Its IUPAC name is 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
• PubChem CID: 118040846
• Molecular Formula: C25H30F2N4OS
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
• SMILES: Cc1ccc(CN2CCC3(CC2)COC3)cc1-c1ccc2c(n1)N(C)SN2CC1CC1(F)F
• InChI: InChI=1S/C25H30F2N4OS/c1-17-3-4-18(13-30-9-7-24(8-10-30)15-32-16-24)11-20(17)21-5-6-22-23(28-21)29(2)33-31(22)14-19-12-25(19,26)27/h3-6,11,19H,7-10,12-16H2,1-2H3
• InChIKey: ITOZJKXONWGBDT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 31.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane?

The IUPAC name of 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane (CID 118040846) is 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane.

What is the SMILES notation for 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane?

The canonical SMILES for 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane is Cc1ccc(CN2CCC3(CC2)COC3)cc1-c1ccc2c(n1)N(C)SN2CC1CC1(F)F.

What is the InChIKey of 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane?

The InChIKey is ITOZJKXONWGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4OS/c1-17-3-4-18(13-30-9-7-24(8-10-30)15-32-16-24)11-20(17)21-5-6-22-23(28-21)29(2)33-31(22)14-19-12-25(19,26)27/h3-6,11,19H,7-10,12-16H2,1-2H3.

What are the key properties of 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane?

7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane has a molecular weight of 472.61 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 118040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).