N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide

C17H25F3N6O — CID 109378687

IUPACN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H25F3N6O/c1-13(17(18,19)20)25-8-10-26(11-9-25)16(21-2)24-7-6-23-15(27)14-4-3-5-22-12-14/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)(H,23,27)
InChIKeyHMKRBFDVVYZHCE-UHFFFAOYSA-N
MW386.42 g/mol
LogP0.96
Rot. Bonds5

About N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 109378687) has the molecular formula C17H25F3N6O and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID109378687
Molecular FormulaC17H25F3N6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC NameN-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H25F3N6O/c1-13(17(18,19)20)25-8-10-26(11-9-25)16(21-2)24-7-6-23-15(27)14-4-3-5-22-12-14/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)(H,23,27)
InChIKeyHMKRBFDVVYZHCE-UHFFFAOYSA-N
XLogP0.96
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990
N'-methyl-N-(2-pyridin-3-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378113
N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111146016
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111263791
N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109427802
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378910
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377576
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 109378687) is N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is HMKRBFDVVYZHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6O/c1-13(17(18,19)20)25-8-10-26(11-9-25)16(21-2)24-7-6-23-15(27)14-4-3-5-22-12-14/h3-5,12-13H,6-11H2,1-2H3,(H,21,24)(H,23,27).
What are the key properties of N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 109378687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).