8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid

C22H27F3IN7O2S — CID 170788412

IUPAC8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
SMILESSI.[H]/N=C/c1cc(N2CCC3(CCCN3C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N
InChIInChI=1S/C22H26F3N7O2.HIS/c1-30-13-15(22(23,24)25)10-17(19(30)33)29-20(34)32-6-2-3-21(32)4-7-31(8-5-21)16-9-14(11-26)18(27)28-12-16;1-2/h9-13,26H,2-8H2,1H3,(H2,27,28)(H,29,34);2H/b26-11+;
InChIKeyZQGFTIILFSUOEC-GRLWOBSZSA-N
MW637.47 g/mol
LogP4.31
Rot. Bonds3

About 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid

8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid (PubChem CID 170788412) has the molecular formula C22H27F3IN7O2S and a molecular weight of 637.47 g/mol. Its IUPAC name is 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid.

Molecular Properties

Compound Name8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
PubChem CID170788412
Molecular FormulaC22H27F3IN7O2S
Molecular Weight637.47 g/mol
Exact Mass637.09
IUPAC Name8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
SMILESSI.[H]/N=C/c1cc(N2CCC3(CCCN3C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N
InChIInChI=1S/C22H26F3N7O2.HIS/c1-30-13-15(22(23,24)25)10-17(19(30)33)29-20(34)32-6-2-3-21(32)4-7-31(8-5-21)16-9-14(11-26)18(27)28-12-16;1-2/h9-13,26H,2-8H2,1H3,(H2,27,28)(H,29,34);2H/b26-11+;
InChIKeyZQGFTIILFSUOEC-GRLWOBSZSA-N
XLogP4.31
TPSA120.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.47
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The IUPAC name of 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid (CID 170788412) is 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid.
What is the SMILES notation for 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The canonical SMILES for 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid is SI.[H]/N=C/c1cc(N2CCC3(CCCN3C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cnc1N.
What is the InChIKey of 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The InChIKey is ZQGFTIILFSUOEC-GRLWOBSZSA-N. The full InChI is InChI=1S/C22H26F3N7O2.HIS/c1-30-13-15(22(23,24)25)10-17(19(30)33)29-20(34)32-6-2-3-21(32)4-7-31(8-5-21)16-9-14(11-26)18(27)28-12-16;1-2/h9-13,26H,2-8H2,1H3,(H2,27,28)(H,29,34);2H/b26-11+;.
What are the key properties of 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid has a molecular weight of 637.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-amino-5-methanimidoyl-3-pyridinyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid is sourced from PubChem (CID 170788412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).