1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

C25H32F2N6O2S — CID 67409814

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (PubChem CID 67409814) has the molecular formula C25H32F2N6O2S and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

Molecular Properties

• Compound Name: 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
• PubChem CID: 67409814
• Molecular Formula: C25H32F2N6O2S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.23
• IUPAC Name: 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide
• SMILES: Cc1ccc(CN2CCC3(CC2)CNCN3)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F
• InChI: InChI=1S/C25H32F2N6O2S/c1-17-3-4-18(13-32-9-7-24(8-10-32)15-28-16-29-24)11-20(17)21-5-6-22-23(30-21)31(2)36(34,35)33(22)14-19-12-25(19,26)27/h3-6,11,19,28-29H,7-10,12-16H2,1-2H3
• InChIKey: LVNVYYJUTIDTLX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?

The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide (CID 67409814) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide.

What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?

The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is Cc1ccc(CN2CCC3(CC2)CNCN3)cc1-c1ccc2c(n1)N(C)S(=O)(=O)N2CC1CC1(F)F.

What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?

The InChIKey is LVNVYYJUTIDTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2S/c1-17-3-4-18(13-32-9-7-24(8-10-32)15-28-16-29-24)11-20(17)21-5-6-22-23(30-21)31(2)36(34,35)33(22)14-19-12-25(19,26)27/h3-6,11,19,28-29H,7-10,12-16H2,1-2H3.

What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide?

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide has a molecular weight of 518.63 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-(1,3,8-triazaspiro[4.5]decan-8-ylmethyl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide is sourced from PubChem (CID 67409814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).