N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid

C22H25F3IN7O2S — CID 170788746

IUPACN-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
SMILESCn1cc(C(F)(F)F)cc(NC(=O)N2CCCC23CCN(c2cnc4[nH]ccc4n2)CC3)c1=O.SI
InChIInChI=1S/C22H24F3N7O2.HIS/c1-30-13-14(22(23,24)25)11-16(19(30)33)29-20(34)32-8-2-4-21(32)5-9-31(10-6-21)17-12-27-18-15(28-17)3-7-26-18;1-2/h3,7,11-13H,2,4-6,8-10H2,1H3,(H,26,27)(H,29,34);2H
InChIKeyBUNCJALKBUPZNJ-UHFFFAOYSA-N
MW635.45 g/mol
LogP4.61
Rot. Bonds2

About N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid

N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid (PubChem CID 170788746) has the molecular formula C22H25F3IN7O2S and a molecular weight of 635.45 g/mol. Its IUPAC name is N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid.

Molecular Properties

Compound NameN-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
PubChem CID170788746
Molecular FormulaC22H25F3IN7O2S
Molecular Weight635.45 g/mol
Exact Mass635.08
IUPAC NameN-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid
SMILESCn1cc(C(F)(F)F)cc(NC(=O)N2CCCC23CCN(c2cnc4[nH]ccc4n2)CC3)c1=O.SI
InChIInChI=1S/C22H24F3N7O2.HIS/c1-30-13-14(22(23,24)25)11-16(19(30)33)29-20(34)32-8-2-4-21(32)5-9-31(10-6-21)17-12-27-18-15(28-17)3-7-26-18;1-2/h3,7,11-13H,2,4-6,8-10H2,1H3,(H,26,27)(H,29,34);2H
InChIKeyBUNCJALKBUPZNJ-UHFFFAOYSA-N
XLogP4.61
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The IUPAC name of N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid (CID 170788746) is N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid.
What is the SMILES notation for N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The canonical SMILES for N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid is Cn1cc(C(F)(F)F)cc(NC(=O)N2CCCC23CCN(c2cnc4[nH]ccc4n2)CC3)c1=O.SI.
What is the InChIKey of N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
The InChIKey is BUNCJALKBUPZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2.HIS/c1-30-13-14(22(23,24)25)11-16(19(30)33)29-20(34)32-8-2-4-21(32)5-9-31(10-6-21)17-12-27-18-15(28-17)3-7-26-18;1-2/h3,7,11-13H,2,4-6,8-10H2,1H3,(H,26,27)(H,29,34);2H.
What are the key properties of N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid?
N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid has a molecular weight of 635.45 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-8-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,8-diazaspiro[4.5]decane-1-carboxamide;thiohypoiodous acid is sourced from PubChem (CID 170788746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).