hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide

C38H42F6N16O3 — CID 162130556

IUPAChydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ncc(C(N)=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1.OO.[C-]#[N+]c1cnc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1
InChIInChI=1S/C19H21F3N8O.C19H19F3N8.H2O2/c1-11-9-29(4-5-30(11)15-3-2-13(7-24-15)19(20,21)22)10-12-6-26-28-16(12)18-25-8-14(27-18)17(23)31;1-12-10-29(5-6-30(12)16-4-3-14(8-24-16)19(20,21)22)11-13-7-26-28-17(13)18-25-9-15(23-2)27-18;1-2/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,23,31)(H,25,27)(H,26,28);3-4,7-9,12H,5-6,10-11H2,1H3,(H,25,27)(H,26,28);1-2H/t11-;12-;/m11./s1
InChIKeyZIPKMRGUWHOUGA-XJEVCISISA-N
MW884.85 g/mol
LogP5.52
Rot. Bonds9

About hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide

hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide (PubChem CID 162130556) has the molecular formula C38H42F6N16O3 and a molecular weight of 884.85 g/mol. Its IUPAC name is hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Namehydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide
PubChem CID162130556
Molecular FormulaC38H42F6N16O3
Molecular Weight884.85 g/mol
Exact Mass884.35
IUPAC Namehydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ncc(C(N)=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1.OO.[C-]#[N+]c1cnc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1
InChIInChI=1S/C19H21F3N8O.C19H19F3N8.H2O2/c1-11-9-29(4-5-30(11)15-3-2-13(7-24-15)19(20,21)22)10-12-6-26-28-16(12)18-25-8-14(27-18)17(23)31;1-12-10-29(5-6-30(12)16-4-3-14(8-24-16)19(20,21)22)11-13-7-26-28-17(13)18-25-9-15(23-2)27-18;1-2/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,23,31)(H,25,27)(H,26,28);3-4,7-9,12H,5-6,10-11H2,1H3,(H,25,27)(H,26,28);1-2H/t11-;12-;/m11./s1
InChIKeyZIPKMRGUWHOUGA-XJEVCISISA-N
XLogP5.52
TPSA241.37 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.85
LogP ≤ 55.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide with MolForge

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Related Compounds

(R)-2-(4-((3-methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 135985532
[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 139344605
1H-imidazol-5-yl-[2-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 139344799
(1-Propan-2-ylpyrazol-4-yl)-[2-pyrazolidin-4-yl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 155922329
(1-Methylpyrazol-4-yl)-[2-pyrazolidin-4-yl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 155922334
[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[5-(trifluoromethyl)pyrazin-2-yl]methanone
CID 71205841
[4-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(trifluoromethyl)pyrazin-2-yl]methanone
CID 71205901
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
2-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide
CID 135908501
(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
CID 138627800
(4R)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
CID 138627838
2-[1-[[5-oxo-1-[5-(trifluoromethyl)pyridin-3-yl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
CID 138740874

Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide (CID 162130556) is hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide is C[C@@H]1CN(Cc2cn[nH]c2-c2ncc(C(N)=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1.OO.[C-]#[N+]c1cnc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)[nH]1.
What is the InChIKey of hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide?
The InChIKey is ZIPKMRGUWHOUGA-XJEVCISISA-N. The full InChI is InChI=1S/C19H21F3N8O.C19H19F3N8.H2O2/c1-11-9-29(4-5-30(11)15-3-2-13(7-24-15)19(20,21)22)10-12-6-26-28-16(12)18-25-8-14(27-18)17(23)31;1-12-10-29(5-6-30(12)16-4-3-14(8-24-16)19(20,21)22)11-13-7-26-28-17(13)18-25-9-15(23-2)27-18;1-2/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,23,31)(H,25,27)(H,26,28);3-4,7-9,12H,5-6,10-11H2,1H3,(H,25,27)(H,26,28);1-2H/t11-;12-;/m11./s1.
What are the key properties of hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide?
hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide has a molecular weight of 884.85 g/mol, XLogP of 5.52, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;(2R)-4-[[5-(5-isocyano-1H-imidazol-2-yl)-1H-pyrazol-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine;2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 162130556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).