N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane

C30H43F2N7OS — CID 169266491

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane (PubChem CID 169266491) has the molecular formula C30H43F2N7OS and a molecular weight of 587.79 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane
• PubChem CID: 169266491
• Molecular Formula: C30H43F2N7OS
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane
• SMILES: CC.CC.CS(=O)Nc1ccc(-c2n[nH]c(-c3cccc(N4CCC(F)(F)CC4)n3)n2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C26H31F2N7OS.2C2H6/c1-37(36)33-18-5-6-19(21(17-18)34-13-9-25(7-8-25)10-14-34)23-30-24(32-31-23)20-3-2-4-22(29-20)35-15-11-26(27,28)12-16-35;2*1-2/h2-6,17,33H,7-16H2,1H3,(H,30,31,32);2*1-2H3
• InChIKey: WSJIVCYYJNRSLD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane (CID 169266491) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane is CC.CC.CS(=O)Nc1ccc(-c2n[nH]c(-c3cccc(N4CCC(F)(F)CC4)n3)n2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane?

The InChIKey is WSJIVCYYJNRSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7OS.2C2H6/c1-37(36)33-18-5-6-19(21(17-18)34-13-9-25(7-8-25)10-14-34)23-30-24(32-31-23)20-3-2-4-22(29-20)35-15-11-26(27,28)12-16-35;2*1-2/h2-6,17,33H,7-16H2,1H3,(H,30,31,32);2*1-2H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane has a molecular weight of 587.79 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfinamide;ethane is sourced from PubChem (CID 169266491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).