N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide

C19H26F3N7O2 — CID 162594658

IUPACN'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide
SMILESCc1cc(NC(C)/C=C(/N)N=CN)c(=O)n2c1C(=O)NC21CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H26F3N7O2/c1-11-7-13(26-12(2)8-14(24)25-10-23)17(31)29-15(11)16(30)27-18(29)3-5-28(6-4-18)9-19(20,21)22/h7-8,10,12,26H,3-6,9,24H2,1-2H3,(H2,23,25)(H,27,30)/b14-8-
InChIKeyDVCCWIFYIOADJS-ZSOIEALJSA-N
MW441.46 g/mol
LogP0.80
Rot. Bonds5

About N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide

N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide (PubChem CID 162594658) has the molecular formula C19H26F3N7O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide
PubChem CID162594658
Molecular FormulaC19H26F3N7O2
Molecular Weight441.46 g/mol
Exact Mass441.21
IUPAC NameN'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide
SMILESCc1cc(NC(C)/C=C(/N)N=CN)c(=O)n2c1C(=O)NC21CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H26F3N7O2/c1-11-7-13(26-12(2)8-14(24)25-10-23)17(31)29-15(11)16(30)27-18(29)3-5-28(6-4-18)9-19(20,21)22/h7-8,10,12,26H,3-6,9,24H2,1-2H3,(H2,23,25)(H,27,30)/b14-8-
InChIKeyDVCCWIFYIOADJS-ZSOIEALJSA-N
XLogP0.80
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide?
The IUPAC name of N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide (CID 162594658) is N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide.
What is the SMILES notation for N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide?
The canonical SMILES for N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide is Cc1cc(NC(C)/C=C(/N)N=CN)c(=O)n2c1C(=O)NC21CCN(CC(F)(F)F)CC1.
What is the InChIKey of N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide?
The InChIKey is DVCCWIFYIOADJS-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H26F3N7O2/c1-11-7-13(26-12(2)8-14(24)25-10-23)17(31)29-15(11)16(30)27-18(29)3-5-28(6-4-18)9-19(20,21)22/h7-8,10,12,26H,3-6,9,24H2,1-2H3,(H2,23,25)(H,27,30)/b14-8-.
What are the key properties of N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide?
N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide has a molecular weight of 441.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-amino-3-[[8-methyl-1,5-dioxo-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-6-yl]amino]but-1-enyl]methanimidamide is sourced from PubChem (CID 162594658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).