2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C36H54FN9O4S — CID 171059671

IUPAC2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CC4)CNC5)CC3)CC2)C1)C(C)C
InChIInChI=1S/C36H54FN9O4S/c1-26(2)46(27(3)4)34(47)30-19-29(37)5-6-31(30)50-33-32(39-25-40-41-33)43-23-36(24-43)9-15-42(16-10-36)20-28-7-13-44(14-8-28)51(48,49)45-17-11-35(12-18-45)21-38-22-35/h5-6,19,25-28,38H,7-18,20-24H2,1-4H3
InChIKeyKPASGMUOLLPTIL-UHFFFAOYSA-N
MW727.95 g/mol
LogP3.61
Rot. Bonds10

About 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 171059671) has the molecular formula C36H54FN9O4S and a molecular weight of 727.95 g/mol. Its IUPAC name is 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID171059671
Molecular FormulaC36H54FN9O4S
Molecular Weight727.95 g/mol
Exact Mass727.40
IUPAC Name2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CC4)CNC5)CC3)CC2)C1)C(C)C
InChIInChI=1S/C36H54FN9O4S/c1-26(2)46(27(3)4)34(47)30-19-29(37)5-6-31(30)50-33-32(39-25-40-41-33)43-23-36(24-43)9-15-42(16-10-36)20-28-7-13-44(14-8-28)51(48,49)45-17-11-35(12-18-45)21-38-22-35/h5-6,19,25-28,38H,7-18,20-24H2,1-4H3
InChIKeyKPASGMUOLLPTIL-UHFFFAOYSA-N
XLogP3.61
TPSA127.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.95
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 171059671) is 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(S(=O)(=O)N4CCC5(CC4)CNC5)CC3)CC2)C1)C(C)C.
What is the InChIKey of 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is KPASGMUOLLPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FN9O4S/c1-26(2)46(27(3)4)34(47)30-19-29(37)5-6-31(30)50-33-32(39-25-40-41-33)43-23-36(24-43)9-15-42(16-10-36)20-28-7-13-44(14-8-28)51(48,49)45-17-11-35(12-18-45)21-38-22-35/h5-6,19,25-28,38H,7-18,20-24H2,1-4H3.
What are the key properties of 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 727.95 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 171059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).