5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

C37H51F2N9O5S — CID 166150949

IUPAC5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
SMILESC=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)N1CCC(F)(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)CC1
InChIInChI=1S/C37H51F2N9O5S/c1-6-32(49)46-19-29-18-28(46)20-47(29)54(51,52)45-15-11-37(39,12-16-45)23-43-13-9-36(10-14-43)21-44(22-36)33-34(42-41-24-40-33)53-31-8-7-27(38)17-30(31)35(50)48(25(2)3)26(4)5/h6-8,17,24-26,28-29H,1,9-16,18-23H2,2-5H3/t28-,29-/m0/s1
InChIKeyOGWHJKUYGWXTSD-VMPREFPWSA-N
MW771.94 g/mol
LogP3.48
Rot. Bonds11

About 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 166150949) has the molecular formula C37H51F2N9O5S and a molecular weight of 771.94 g/mol. Its IUPAC name is 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
PubChem CID166150949
Molecular FormulaC37H51F2N9O5S
Molecular Weight771.94 g/mol
Exact Mass771.37
IUPAC Name5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
SMILESC=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)N1CCC(F)(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)CC1
InChIInChI=1S/C37H51F2N9O5S/c1-6-32(49)46-19-29-18-28(46)20-47(29)54(51,52)45-15-11-37(39,12-16-45)23-43-13-9-36(10-14-43)21-44(22-36)33-34(42-41-24-40-33)53-31-8-7-27(38)17-30(31)35(50)48(25(2)3)26(4)5/h6-8,17,24-26,28-29H,1,9-16,18-23H2,2-5H3/t28-,29-/m0/s1
InChIKeyOGWHJKUYGWXTSD-VMPREFPWSA-N
XLogP3.48
TPSA135.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.94
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (CID 166150949) is 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is C=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)N1CCC(F)(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)C3)CC1.
What is the InChIKey of 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The InChIKey is OGWHJKUYGWXTSD-VMPREFPWSA-N. The full InChI is InChI=1S/C37H51F2N9O5S/c1-6-32(49)46-19-29-18-28(46)20-47(29)54(51,52)45-15-11-37(39,12-16-45)23-43-13-9-36(10-14-43)21-44(22-36)33-34(42-41-24-40-33)53-31-8-7-27(38)17-30(31)35(50)48(25(2)3)26(4)5/h6-8,17,24-26,28-29H,1,9-16,18-23H2,2-5H3/t28-,29-/m0/s1.
What are the key properties of 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 771.94 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[5-[7-[[4-fluoro-1-[[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).