N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

C25H29F2N7O4S — CID 150624304

About N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine

N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (PubChem CID 150624304) has the molecular formula C25H29F2N7O4S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 150624304
• Molecular Formula: C25H29F2N7O4S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
• SMILES: CN1CCCC12CCN(S(=O)(=O)c1nc(Nc3c(-c4ccnc(OC(F)F)c4)ccc4c3CCO4)n[nH]1)CC2
• InChI: InChI=1S/C25H29F2N7O4S/c1-33-11-2-7-25(33)8-12-34(13-9-25)39(35,36)24-30-23(31-32-24)29-21-17(3-4-19-18(21)6-14-37-19)16-5-10-28-20(15-16)38-22(26)27/h3-5,10,15,22H,2,6-9,11-14H2,1H3,(H2,29,30,31,32)
• InChIKey: IWOGSHDCQKFINR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?

The IUPAC name of N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine (CID 150624304) is N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?

The canonical SMILES for N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is CN1CCCC12CCN(S(=O)(=O)c1nc(Nc3c(-c4ccnc(OC(F)F)c4)ccc4c3CCO4)n[nH]1)CC2.

What is the InChIKey of N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?

The InChIKey is IWOGSHDCQKFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O4S/c1-33-11-2-7-25(33)8-12-34(13-9-25)39(35,36)24-30-23(31-32-24)29-21-17(3-4-19-18(21)6-14-37-19)16-5-10-28-20(15-16)38-22(26)27/h3-5,10,15,22H,2,6-9,11-14H2,1H3,(H2,29,30,31,32).

What are the key properties of N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine?

N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 561.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 150624304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).